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

C44H41ClF6N6O3 — CID 87718136

IUPACN-[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
SMILESNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(CNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H30ClF3N4O2.C14H11F3N2O/c31-21-10-8-19(9-11-21)18-38-24-12-13-25(38)16-23(15-24)37-28(39)17-35-29(40)26-6-1-2-7-27(26)36-22-5-3-4-20(14-22)30(32,33)34;15-14(16,17)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13(18)20/h1-11,14,23-25,36H,12-13,15-18H2,(H,35,40)(H,37,39);1-8,19H,(H2,18,20)/t23?,24-,25+;
InChIKeyJSSASIHGMVGABT-BUSKMMPHSA-N
MW851.29 g/mol
LogP9.69
Rot. Bonds11

About 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

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 (PubChem CID 87718136) has the molecular formula C44H41ClF6N6O3 and a molecular weight of 851.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID87718136
Molecular FormulaC44H41ClF6N6O3
Molecular Weight851.29 g/mol
Exact Mass850.28
IUPAC NameN-[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
SMILESNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(CNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H30ClF3N4O2.C14H11F3N2O/c31-21-10-8-19(9-11-21)18-38-24-12-13-25(38)16-23(15-24)37-28(39)17-35-29(40)26-6-1-2-7-27(26)36-22-5-3-4-20(14-22)30(32,33)34;15-14(16,17)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13(18)20/h1-11,14,23-25,36H,12-13,15-18H2,(H,35,40)(H,37,39);1-8,19H,(H2,18,20)/t23?,24-,25+;
InChIKeyJSSASIHGMVGABT-BUSKMMPHSA-N
XLogP9.69
TPSA128.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.29
LogP ≤ 59.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[(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
prop-2-enyl 3-[[2-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76595836
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;N-(trifluoromethyl)benzamide
CID 69137027
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
N-[2-[[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 12002973
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
CID 68821614
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 112767635
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide
CID 68823852
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide
CID 69137046
N-(oxetan-3-ylmethyl)-2-[3-(trifluoromethyl)anilino]benzamide
CID 166247033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.O=C(CNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is JSSASIHGMVGABT-BUSKMMPHSA-N. The full InChI is InChI=1S/C30H30ClF3N4O2.C14H11F3N2O/c31-21-10-8-19(9-11-21)18-38-24-12-13-25(38)16-23(15-24)37-28(39)17-35-29(40)26-6-1-2-7-27(26)36-22-5-3-4-20(14-22)30(32,33)34;15-14(16,17)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13(18)20/h1-11,14,23-25,36H,12-13,15-18H2,(H,35,40)(H,37,39);1-8,19H,(H2,18,20)/t23?,24-,25+;.
What are the key properties of 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?
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 has a molecular weight of 851.29 g/mol, XLogP of 9.69, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87718136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).