N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane

C88H123F10N7O9S — CID 157230332

IUPACN-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane
SMILESC.C=CCCC(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F.CCN1CCC([C@H]2C[C@H]2CCOc2cc(F)c(S(C)(=O)=O)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(-c3nnc(C)o3)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(C(=O)NC(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C24H29F6NO2.C23H35FN2O2.C21H28FN3O2.C19H27F2NO3S.CH4/c1-2-3-4-22(32)19-6-5-18(14-21(19)25)33-12-9-17-13-20(17)16-7-10-31(11-8-16)15-23(26,27)24(28,29)30;1-5-26-11-8-16(9-12-26)20-14-17(20)10-13-28-18-6-7-19(21(24)15-18)22(27)25-23(2,3)4;1-3-25-9-6-15(7-10-25)19-12-16(19)8-11-26-17-4-5-18(20(22)13-17)21-24-23-14(2)27-21;1-3-22-7-4-13(5-8-22)16-10-14(16)6-9-25-15-11-17(20)19(18(21)12-15)26(2,23)24;/h2,5-6,14,16-17,20H,1,3-4,7-13,15H2;6-7,15-17,20H,5,8-14H2,1-4H3,(H,25,27);4-5,13,15-16,19H,3,6-12H2,1-2H3;11-14,16H,3-10H2,1-2H3;1H4/t2*17-,20-;16-,19-;14-,16-;/m1111./s1
InChIKeyAUAITPGMGFLIFE-QHQXNJMMSA-N
MW1645.04 g/mol
LogP19.24
Rot. Bonds32

About N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane

N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane (PubChem CID 157230332) has the molecular formula C88H123F10N7O9S and a molecular weight of 1645.04 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane
PubChem CID157230332
Molecular FormulaC88H123F10N7O9S
Molecular Weight1645.04 g/mol
Exact Mass1643.89
IUPAC NameN-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane
SMILESC.C=CCCC(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F.CCN1CCC([C@H]2C[C@H]2CCOc2cc(F)c(S(C)(=O)=O)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(-c3nnc(C)o3)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(C(=O)NC(C)(C)C)c(F)c2)CC1
InChIInChI=1S/C24H29F6NO2.C23H35FN2O2.C21H28FN3O2.C19H27F2NO3S.CH4/c1-2-3-4-22(32)19-6-5-18(14-21(19)25)33-12-9-17-13-20(17)16-7-10-31(11-8-16)15-23(26,27)24(28,29)30;1-5-26-11-8-16(9-12-26)20-14-17(20)10-13-28-18-6-7-19(21(24)15-18)22(27)25-23(2,3)4;1-3-25-9-6-15(7-10-25)19-12-16(19)8-11-26-17-4-5-18(20(22)13-17)21-24-23-14(2)27-21;1-3-22-7-4-13(5-8-22)16-10-14(16)6-9-25-15-11-17(20)19(18(21)12-15)26(2,23)24;/h2,5-6,14,16-17,20H,1,3-4,7-13,15H2;6-7,15-17,20H,5,8-14H2,1-4H3,(H,25,27);4-5,13,15-16,19H,3,6-12H2,1-2H3;11-14,16H,3-10H2,1-2H3;1H4/t2*17-,20-;16-,19-;14-,16-;/m1111./s1
InChIKeyAUAITPGMGFLIFE-QHQXNJMMSA-N
XLogP19.24
TPSA169.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.04
LogP ≤ 519.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane?
The IUPAC name of N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane (CID 157230332) is N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane.
What is the SMILES notation for N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane?
The canonical SMILES for N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane is C.C=CCCC(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(CC(F)(F)C(F)(F)F)CC2)cc1F.CCN1CCC([C@H]2C[C@H]2CCOc2cc(F)c(S(C)(=O)=O)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(-c3nnc(C)o3)c(F)c2)CC1.CCN1CCC([C@H]2C[C@H]2CCOc2ccc(C(=O)NC(C)(C)C)c(F)c2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane?
The InChIKey is AUAITPGMGFLIFE-QHQXNJMMSA-N. The full InChI is InChI=1S/C24H29F6NO2.C23H35FN2O2.C21H28FN3O2.C19H27F2NO3S.CH4/c1-2-3-4-22(32)19-6-5-18(14-21(19)25)33-12-9-17-13-20(17)16-7-10-31(11-8-16)15-23(26,27)24(28,29)30;1-5-26-11-8-16(9-12-26)20-14-17(20)10-13-28-18-6-7-19(21(24)15-18)22(27)25-23(2,3)4;1-3-25-9-6-15(7-10-25)19-12-16(19)8-11-26-17-4-5-18(20(22)13-17)21-24-23-14(2)27-21;1-3-22-7-4-13(5-8-22)16-10-14(16)6-9-25-15-11-17(20)19(18(21)12-15)26(2,23)24;/h2,5-6,14,16-17,20H,1,3-4,7-13,15H2;6-7,15-17,20H,5,8-14H2,1-4H3,(H,25,27);4-5,13,15-16,19H,3,6-12H2,1-2H3;11-14,16H,3-10H2,1-2H3;1H4/t2*17-,20-;16-,19-;14-,16-;/m1111./s1.
What are the key properties of N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane?
N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane has a molecular weight of 1645.04 g/mol, XLogP of 19.24, 32 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorobenzamide;4-[(1R,2S)-2-[2-(3,5-difluoro-4-methylsulfonylphenoxy)ethyl]cyclopropyl]-1-ethylpiperidine;2-[4-[2-[(1S,2R)-2-(1-ethylpiperidin-4-yl)cyclopropyl]ethoxy]-2-fluorophenyl]-5-methyl-1,3,4-oxadiazole;1-[2-fluoro-4-[2-[(1S,2R)-2-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]pent-4-en-1-one;methane is sourced from PubChem (CID 157230332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).