4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide

C129H126F8N8O11 — CID 157164002

IUPAC4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2C(F)(F)F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C35H37FN2O4.C33H33FN2O3.C31H28F4N2O2.C30H28F2N2O2/c1-3-4-15-37-35(41)27-14-12-25(17-31(27)36)28-18-29-26(13-11-22-5-9-24(21-39)10-6-22)30(33(40)16-23-7-8-23)20-38-32(29)19-34(28)42-2;1-3-4-14-35-33(38)24-13-12-23(17-29(24)34)25-18-27-26(15-21-8-6-5-7-9-21)28(31(37)16-22-10-11-22)20-36-30(27)19-32(25)39-2;1-3-5-13-36-30(39)21-12-11-20(15-27(21)32)22-16-24-23(14-19-9-7-6-8-10-19)25(29(38)4-2)18-37-28(24)17-26(22)31(33,34)35;1-3-5-13-33-30(36)21-12-11-20(15-26(21)31)22-16-24-23(14-19-9-7-6-8-10-19)25(29(35)4-2)18-34-28(24)17-27(22)32/h5-6,9-10,12,14,17-20,23,39H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,37,41);5-9,12-13,17-20,22H,3-4,10-11,14-16H2,1-2H3,(H,35,38);6-12,15-18H,3-5,13-14H2,1-2H3,(H,36,39);6-12,15-18H,3-5,13-14H2,1-2H3,(H,33,36)
InChIKeyAMRWIFOCCZXNBP-UHFFFAOYSA-N
MW2116.46 g/mol
LogP28.66
Rot. Bonds42

About 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide

4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide (PubChem CID 157164002) has the molecular formula C129H126F8N8O11 and a molecular weight of 2116.46 g/mol. Its IUPAC name is 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide
PubChem CID157164002
Molecular FormulaC129H126F8N8O11
Molecular Weight2116.46 g/mol
Exact Mass2114.94
IUPAC Name4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide
SMILESCCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2C(F)(F)F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C35H37FN2O4.C33H33FN2O3.C31H28F4N2O2.C30H28F2N2O2/c1-3-4-15-37-35(41)27-14-12-25(17-31(27)36)28-18-29-26(13-11-22-5-9-24(21-39)10-6-22)30(33(40)16-23-7-8-23)20-38-32(29)19-34(28)42-2;1-3-4-14-35-33(38)24-13-12-23(17-29(24)34)25-18-27-26(15-21-8-6-5-7-9-21)28(31(37)16-22-10-11-22)20-36-30(27)19-32(25)39-2;1-3-5-13-36-30(39)21-12-11-20(15-27(21)32)22-16-24-23(14-19-9-7-6-8-10-19)25(29(38)4-2)18-37-28(24)17-26(22)31(33,34)35;1-3-5-13-33-30(36)21-12-11-20(15-26(21)31)22-16-24-23(14-19-9-7-6-8-10-19)25(29(35)4-2)18-34-28(24)17-27(22)32/h5-6,9-10,12,14,17-20,23,39H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,37,41);5-9,12-13,17-20,22H,3-4,10-11,14-16H2,1-2H3,(H,35,38);6-12,15-18H,3-5,13-14H2,1-2H3,(H,36,39);6-12,15-18H,3-5,13-14H2,1-2H3,(H,33,36)
InChIKeyAMRWIFOCCZXNBP-UHFFFAOYSA-N
XLogP28.66
TPSA274.93 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.46
LogP ≤ 528.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide with MolForge

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134138260
(2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144676852
2-[3-fluoro-7,10-dimethyl-9-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 146207753
4-[4-Anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoic acid
CID 149244564
4-[4-Anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]-3-fluorobenzoic acid
CID 152170130
4-anilino-6-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoylamino]butylamino]-hydroxymethyl]-3-fluorophenyl]-7-methoxy-N-methylquinoline-3-carboxamide
CID 153542727
4-[4-Anilino-7-methoxy-3-(methylcarbamoyl)quinolin-6-yl]-2-fluorobenzoic acid
CID 153542756
6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-4-anilino-N-cyclopropyl-7-methoxyquinoline-3-carboxamide
CID 153543167
1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;7-methyl-6-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-(pyridin-3-ylmethyl)quinolin-2-one;7-methyl-6-[1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-(pyridin-4-ylmethyl)quinolin-2-one;1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 157175405
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-(pyridin-3-ylmethyl)quinolin-2-one;7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1-(pyridin-4-ylmethyl)quinolin-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-[[2-(trifluoromethoxy)phenyl]methoxy]quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 157175406
2-(aminomethyl)-4-[4-(cyclopropanecarbonylamino)-2-pyridinyl]-N-(2,2,2-trifluoroethyl)benzamide;N-[3-[3-(aminomethyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]phenyl]cyclopropanecarboxamide;cis-(1R,2R)-N-[2-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 157184587
4-[4-benzyl-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-(4-methylcyclohexyl)benzamide;4-[4-benzyl-3-(2-cyclopropylacetyl)-7-(trifluoromethyl)quinolin-6-yl]-N-(4-methylcyclohexyl)benzamide;4-[4-(2-bicyclo[1.1.1]pentanylmethyl)-3-(2-cyclopropylacetyl)-7-fluoroquinolin-6-yl]-N-(4-methylcyclohexyl)benzamide;4-[3-(2-cyclopropylacetyl)-4-(2-phenylethyl)-7-(trifluoromethoxy)quinolin-6-yl]-N-(4-methylcyclohexyl)benzamide
CID 157213673

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide?
The IUPAC name of 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide (CID 157164002) is 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide is CCCCNC(=O)c1ccc(-c2cc3c(CCc4ccc(CO)cc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2C(F)(F)F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC)cnc3cc2F)cc1F.CCCCNC(=O)c1ccc(-c2cc3c(Cc4ccccc4)c(C(=O)CC4CC4)cnc3cc2OC)cc1F.
What is the InChIKey of 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide?
The InChIKey is AMRWIFOCCZXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O4.C33H33FN2O3.C31H28F4N2O2.C30H28F2N2O2/c1-3-4-15-37-35(41)27-14-12-25(17-31(27)36)28-18-29-26(13-11-22-5-9-24(21-39)10-6-22)30(33(40)16-23-7-8-23)20-38-32(29)19-34(28)42-2;1-3-4-14-35-33(38)24-13-12-23(17-29(24)34)25-18-27-26(15-21-8-6-5-7-9-21)28(31(37)16-22-10-11-22)20-36-30(27)19-32(25)39-2;1-3-5-13-36-30(39)21-12-11-20(15-27(21)32)22-16-24-23(14-19-9-7-6-8-10-19)25(29(38)4-2)18-37-28(24)17-26(22)31(33,34)35;1-3-5-13-33-30(36)21-12-11-20(15-26(21)31)22-16-24-23(14-19-9-7-6-8-10-19)25(29(35)4-2)18-34-28(24)17-27(22)32/h5-6,9-10,12,14,17-20,23,39H,3-4,7-8,11,13,15-16,21H2,1-2H3,(H,37,41);5-9,12-13,17-20,22H,3-4,10-11,14-16H2,1-2H3,(H,35,38);6-12,15-18H,3-5,13-14H2,1-2H3,(H,36,39);6-12,15-18H,3-5,13-14H2,1-2H3,(H,33,36).
What are the key properties of 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide?
4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide has a molecular weight of 2116.46 g/mol, XLogP of 28.66, 42 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-3-(2-cyclopropylacetyl)-7-methoxyquinolin-6-yl]-N-butyl-2-fluorobenzamide;4-(4-benzyl-7-fluoro-3-propanoylquinolin-6-yl)-N-butyl-2-fluorobenzamide;4-[4-benzyl-3-propanoyl-7-(trifluoromethyl)quinolin-6-yl]-N-butyl-2-fluorobenzamide;N-butyl-4-[3-(2-cyclopropylacetyl)-4-[2-[4-(hydroxymethyl)phenyl]ethyl]-7-methoxyquinolin-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 157164002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).