N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide

C37H36ClF3N4O2 — CID 12003059

IUPACN-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C37H36ClF3N4O2/c38-27-15-13-25(14-16-27)23-45-30-17-18-31(45)22-29(21-30)43-36(47)34(19-24-7-2-1-3-8-24)44-35(46)32-11-4-5-12-33(32)42-28-10-6-9-26(20-28)37(39,40)41/h1-16,20,29-31,34,42H,17-19,21-23H2,(H,43,47)(H,44,46)/t30-,31-,34-/m0/s1
InChIKeyUILAZRHNWWCWJC-JHFJJOSTSA-N
MW661.17 g/mol
LogP7.76
Rot. Bonds10

About N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide

N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide (PubChem CID 12003059) has the molecular formula C37H36ClF3N4O2 and a molecular weight of 661.17 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
PubChem CID12003059
Molecular FormulaC37H36ClF3N4O2
Molecular Weight661.17 g/mol
Exact Mass660.25
IUPAC NameN-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C37H36ClF3N4O2/c38-27-15-13-25(14-16-27)23-45-30-17-18-31(45)22-29(21-30)43-36(47)34(19-24-7-2-1-3-8-24)44-35(46)32-11-4-5-12-33(32)42-28-10-6-9-26(20-28)37(39,40)41/h1-16,20,29-31,34,42H,17-19,21-23H2,(H,43,47)(H,44,46)/t30-,31-,34-/m0/s1
InChIKeyUILAZRHNWWCWJC-JHFJJOSTSA-N
XLogP7.76
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 68821045
N-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[3-(trifluoromethyl)anilino]benzamide;2-[3-(trifluoromethyl)anilino]benzamide
CID 87718136
N-piperidin-4-yl-2-[3-(trifluoromethyl)anilino]benzamide
CID 119389365
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76595836
propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44529674
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 112767635
N-(oxetan-3-ylmethyl)-2-[3-(trifluoromethyl)anilino]benzamide
CID 166247033
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724590
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The IUPAC name of N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide (CID 12003059) is N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The canonical SMILES for N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
The InChIKey is UILAZRHNWWCWJC-JHFJJOSTSA-N. The full InChI is InChI=1S/C37H36ClF3N4O2/c38-27-15-13-25(14-16-27)23-45-30-17-18-31(45)22-29(21-30)43-36(47)34(19-24-7-2-1-3-8-24)44-35(46)32-11-4-5-12-33(32)42-28-10-6-9-26(20-28)37(39,40)41/h1-16,20,29-31,34,42H,17-19,21-23H2,(H,43,47)(H,44,46)/t30-,31-,34-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide?
N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide has a molecular weight of 661.17 g/mol, XLogP of 7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 12003059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).