ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate

C100H97F7N8O13 — CID 167542854

IUPACethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(C)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3F)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(OC)nc3)cc2)cc1F
InChIInChI=1S/C26H27FN2O3.C25H24F2N2O3.C25H25FN2O4.C24H21F3N2O3/c1-5-32-26(31)29(4)24-14-12-22(16-23(24)27)20-8-10-21(11-9-20)25(30)15-13-19-7-6-17(2)28-18(19)3;1-4-32-25(31)29(3)22-12-9-20(15-21(22)26)18-5-7-19(8-6-18)23(30)13-10-17-11-14-24(27)28-16(17)2;1-4-32-25(30)28(2)22-12-11-20(15-21(22)26)18-7-9-19(10-8-18)23(29)13-5-17-6-14-24(31-3)27-16-17;1-3-32-24(31)29(2)20-11-8-18(14-19(20)25)15-4-6-16(7-5-15)21(30)12-9-17-10-13-22(26)28-23(17)27/h6-12,14,16H,5,13,15H2,1-4H3;5-9,11-12,14-15H,4,10,13H2,1-3H3;6-12,14-16H,4-5,13H2,1-3H3;4-8,10-11,13-14H,3,9,12H2,1-2H3
InChIKeyBKKUVMFSIRRDFM-UHFFFAOYSA-N
MW1751.90 g/mol
LogP22.53
Rot. Bonds29

About ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate

ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate (PubChem CID 167542854) has the molecular formula C100H97F7N8O13 and a molecular weight of 1751.90 g/mol. Its IUPAC name is ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate
PubChem CID167542854
Molecular FormulaC100H97F7N8O13
Molecular Weight1751.90 g/mol
Exact Mass1750.71
IUPAC Nameethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(C)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3F)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(OC)nc3)cc2)cc1F
InChIInChI=1S/C26H27FN2O3.C25H24F2N2O3.C25H25FN2O4.C24H21F3N2O3/c1-5-32-26(31)29(4)24-14-12-22(16-23(24)27)20-8-10-21(11-9-20)25(30)15-13-19-7-6-17(2)28-18(19)3;1-4-32-25(31)29(3)22-12-9-20(15-21(22)26)18-5-7-19(8-6-18)23(30)13-10-17-11-14-24(27)28-16(17)2;1-4-32-25(30)28(2)22-12-11-20(15-21(22)26)18-7-9-19(10-8-18)23(29)13-5-17-6-14-24(31-3)27-16-17;1-3-32-24(31)29(2)20-11-8-18(14-19(20)25)15-4-6-16(7-5-15)21(30)12-9-17-10-13-22(26)28-23(17)27/h6-12,14,16H,5,13,15H2,1-4H3;5-9,11-12,14-15H,4,10,13H2,1-3H3;6-12,14-16H,4-5,13H2,1-3H3;4-8,10-11,13-14H,3,9,12H2,1-2H3
InChIKeyBKKUVMFSIRRDFM-UHFFFAOYSA-N
XLogP22.53
TPSA247.23 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.90
LogP ≤ 522.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate with MolForge

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Related Compounds

2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[5-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]-2-pyridinyl]ethanone
CID 58073133
2-[6-(4-Fluorophenoxy)-3-pyridinyl]-1-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]ethanone
CID 58073484
[4-[ethyl-[2-[2-[[6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123194167
[4-[ethyl-[2-[2-[[(3S)-6-fluoro-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-5-methyl-4-pyridinyl]ethyl]amino]phenyl]-[(3S)-6-fluoro-3-[(5-methyl-2-pyridinyl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 144882620
1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[5-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3,5-dimethylphenyl]ethanone;1-[4-[5-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;methane
CID 157248733
1-Benzyl-4-methylpiperazine;cyclohexyl-(1-methylpiperidin-4-yl)methanone;1-(4-fluorophenyl)-4-methylpiperazine;4-(4-fluorophenyl)-1-methylpiperidine;1-(4-methoxyphenyl)-4-methylpiperazine;4-(4-methoxyphenyl)-1-methylpiperidine;1-methyl-4-phenylpiperazine;1-methyl-4-phenylpiperidine;1-[4-(4-methylpiperazin-1-yl)phenyl]ethanone;(1-methylpiperidin-4-yl)-morpholin-4-ylmethanone;(1-methylpiperidin-4-yl)-piperidin-1-ylmethanone;4-(1-methylpiperidin-4-yl)pyridine;1-methyl-4-pyridin-4-ylpiperazine;2,2,2-trifluoro-1-(1-methylpiperidin-4-yl)ethanone
CID 157467570
2-cyclopropyl-1-[3-(2-propan-2-yl-3-pyridinyl)phenyl]ethanone;3-(4-fluoro-3-methylphenyl)-2-propan-2-ylpyridine;3-fluoro-N-methyl-5-(2-propan-2-yl-3-pyridinyl)benzamide;2-methoxy-5-(2-propan-2-yl-3-pyridinyl)pyridine;3-(4-methylphenyl)-2-propan-2-ylpyridine;methyl N-[4-(2-propan-2-yl-3-pyridinyl)phenyl]carbamate;3-(2-propan-2-yl-3-pyridinyl)-7H-cyclopenta[b]pyridine;2-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 158277324
N,N-dimethyl-4-(6-methyl-2-pyridinyl)aniline;2-(4-isocyanophenyl)-6-methylpyridine;methyl 4-(6-methyl-2-pyridinyl)benzoate;N-[4-(6-methyl-2-pyridinyl)phenyl]acetamide;2-methyl-6-[4-(trifluoromethoxy)phenyl]pyridine;2-methyl-6-[4-(trifluoromethyl)phenyl]pyridine
CID 158388520
1-(4-Methoxyphenyl)-4-[1-(4-methoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[2-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;methyl 4-[[4-[3-fluoro-1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-(4-methylphenyl)-4-[1-[4-(trifluoromethyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-phenyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
CID 158552647
bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
CID 158631045
(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
CID 158855744
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone;1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[6-methoxy-5-[2-[[(5S)-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
CID 158952680

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate (CID 167542854) is ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate is CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(C)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3C)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(F)nc3F)cc2)cc1F.CCOC(=O)N(C)c1ccc(-c2ccc(C(=O)CCc3ccc(OC)nc3)cc2)cc1F.
What is the InChIKey of ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate?
The InChIKey is BKKUVMFSIRRDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3.C25H24F2N2O3.C25H25FN2O4.C24H21F3N2O3/c1-5-32-26(31)29(4)24-14-12-22(16-23(24)27)20-8-10-21(11-9-20)25(30)15-13-19-7-6-17(2)28-18(19)3;1-4-32-25(31)29(3)22-12-9-20(15-21(22)26)18-5-7-19(8-6-18)23(30)13-10-17-11-14-24(27)28-16(17)2;1-4-32-25(30)28(2)22-12-11-20(15-21(22)26)18-7-9-19(10-8-18)23(29)13-5-17-6-14-24(31-3)27-16-17;1-3-32-24(31)29(2)20-11-8-18(14-19(20)25)15-4-6-16(7-5-15)21(30)12-9-17-10-13-22(26)28-23(17)27/h6-12,14,16H,5,13,15H2,1-4H3;5-9,11-12,14-15H,4,10,13H2,1-3H3;6-12,14-16H,4-5,13H2,1-3H3;4-8,10-11,13-14H,3,9,12H2,1-2H3.
What are the key properties of ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate?
ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate has a molecular weight of 1751.90 g/mol, XLogP of 22.53, 29 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4-[3-(2,6-difluoro-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[4-[4-[3-(2,6-dimethyl-3-pyridinyl)propanoyl]phenyl]-2-fluorophenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-fluoro-2-methyl-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate;ethyl N-[2-fluoro-4-[4-[3-(6-methoxy-3-pyridinyl)propanoyl]phenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 167542854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).