3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C94H89ClF18N10O7S — CID 160816098

IUPAC3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1C2CCC1CC(O)(CN)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CCC(F)(F)CC1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(OC)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2
InChIInChI=1S/C25H27F4N3O2.C25H26F4N2O2.C22H16ClF4N3O2S.C22H20F6N2O/c1-14-9-17(4-8-21(14)26)31-23(33)16-3-7-22(27)20(10-16)25(28,29)15(2)32-18-5-6-19(32)12-24(34,11-18)13-30;1-14-10-17(5-9-22(14)26)30-24(32)16-4-8-23(27)21(11-16)25(28,29)15(2)31-18-6-7-19(31)13-20(12-18)33-3;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13;1-13-11-16(4-6-18(13)23)29-20(31)15-3-5-19(24)17(12-15)22(27,28)14(2)30-9-7-21(25,26)8-10-30/h3-4,7-10,18-19,34H,2,5-6,11-13,30H2,1H3,(H,31,33);4-5,8-11,18-20H,2,6-7,12-13H2,1,3H3,(H,30,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31);3-6,11-12H,2,7-10H2,1H3,(H,29,31)/t;18-,19+,20?;;
InChIKeySEXQFWYXQPOERK-LXIKYMQSSA-N
MW1880.29 g/mol
LogP21.39
Rot. Bonds21

About 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 160816098) has the molecular formula C94H89ClF18N10O7S and a molecular weight of 1880.29 g/mol. Its IUPAC name is 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID160816098
Molecular FormulaC94H89ClF18N10O7S
Molecular Weight1880.29 g/mol
Exact Mass1878.60
IUPAC Name3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(N1C2CCC1CC(O)(CN)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CCC(F)(F)CC1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(OC)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2
InChIInChI=1S/C25H27F4N3O2.C25H26F4N2O2.C22H16ClF4N3O2S.C22H20F6N2O/c1-14-9-17(4-8-21(14)26)31-23(33)16-3-7-22(27)20(10-16)25(28,29)15(2)32-18-5-6-19(32)12-24(34,11-18)13-30;1-14-10-17(5-9-22(14)26)30-24(32)16-4-8-23(27)21(11-16)25(28,29)15(2)31-18-6-7-19(31)13-20(12-18)33-3;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13;1-13-11-16(4-6-18(13)23)29-20(31)15-3-5-19(24)17(12-15)22(27,28)14(2)30-9-7-21(25,26)8-10-30/h3-4,7-10,18-19,34H,2,5-6,11-13,30H2,1H3,(H,31,33);4-5,8-11,18-20H,2,6-7,12-13H2,1,3H3,(H,30,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31);3-6,11-12H,2,7-10H2,1H3,(H,29,31)/t;18-,19+,20?;;
InChIKeySEXQFWYXQPOERK-LXIKYMQSSA-N
XLogP21.39
TPSA214.80 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001880.29
LogP ≤ 521.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 160816098) is 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is C=C(N1C2CCC1CC(O)(CN)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1CCC(F)(F)CC1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.C=C(N1[C@@H]2CC[C@H]1CC(OC)C2)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2.
What is the InChIKey of 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is SEXQFWYXQPOERK-LXIKYMQSSA-N. The full InChI is InChI=1S/C25H27F4N3O2.C25H26F4N2O2.C22H16ClF4N3O2S.C22H20F6N2O/c1-14-9-17(4-8-21(14)26)31-23(33)16-3-7-22(27)20(10-16)25(28,29)15(2)32-18-5-6-19(32)12-24(34,11-18)13-30;1-14-10-17(5-9-22(14)26)30-24(32)16-4-8-23(27)21(11-16)25(28,29)15(2)31-18-6-7-19(31)13-20(12-18)33-3;1-11-28-18-6-7-30(10-19(18)33-11)21(32)22(26,27)14-8-12(2-4-16(14)24)20(31)29-13-3-5-17(25)15(23)9-13;1-13-11-16(4-6-18(13)23)29-20(31)15-3-5-19(24)17(12-15)22(27,28)14(2)30-9-7-21(25,26)8-10-30/h3-4,7-10,18-19,34H,2,5-6,11-13,30H2,1H3,(H,31,33);4-5,8-11,18-20H,2,6-7,12-13H2,1,3H3,(H,30,32);2-5,8-9H,6-7,10H2,1H3,(H,29,31);3-6,11-12H,2,7-10H2,1H3,(H,29,31)/t;18-,19+,20?;;.
What are the key properties of 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 1880.29 g/mol, XLogP of 21.39, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(aminomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;N-(3-chloro-4-fluorophenyl)-3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluorobenzamide;3-[1,1-difluoro-2-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(4,4-difluoropiperidin-1-yl)-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 160816098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).