N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide

C32H36F3N3O2 — CID 72548109

IUPACN-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide
SMILESO=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H36F3N3O2/c33-32(34,35)26-17-15-24(16-18-26)19-20-36-31(40)29(14-9-23-38-21-7-2-8-22-38)37-30(39)28-13-6-5-12-27(28)25-10-3-1-4-11-25/h1,3-6,10-13,15-18,29H,2,7-9,14,19-23H2,(H,36,40)(H,37,39)/t29-/m0/s1
InChIKeyVMSQXDMRJCLBQP-LJAQVGFWSA-N
MW551.65 g/mol
LogP6.10
Rot. Bonds11

About N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide

N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide (PubChem CID 72548109) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide
PubChem CID72548109
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
IUPAC NameN-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide
SMILESO=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H36F3N3O2/c33-32(34,35)26-17-15-24(16-18-26)19-20-36-31(40)29(14-9-23-38-21-7-2-8-22-38)37-30(39)28-13-6-5-12-27(28)25-10-3-1-4-11-25/h1,3-6,10-13,15-18,29H,2,7-9,14,19-23H2,(H,36,40)(H,37,39)/t29-/m0/s1
InChIKeyVMSQXDMRJCLBQP-LJAQVGFWSA-N
XLogP6.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979
N-[(2S)-5-(4-benzylpiperidin-1-yl)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-chlorobenzamide
CID 72547640
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
N-[5-[9-[hydroxy-(2,2,2-trifluoroethylamino)methyl]fluoren-9-yl]pentyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pentanediamide
CID 162576822
(2S)-2-(methylamino)-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]butanamide
CID 162721230
N-(1-amino-1-oxo-4-phenylbutan-2-yl)-2-phenylbenzamide
CID 68725551
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide?
The IUPAC name of N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide (CID 72548109) is N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide?
The canonical SMILES for N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide is O=C(N[C@@H](CCCN1CCCCC1)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide?
The InChIKey is VMSQXDMRJCLBQP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c33-32(34,35)26-17-15-24(16-18-26)19-20-36-31(40)29(14-9-23-38-21-7-2-8-22-38)37-30(39)28-13-6-5-12-27(28)25-10-3-1-4-11-25/h1,3-6,10-13,15-18,29H,2,7-9,14,19-23H2,(H,36,40)(H,37,39)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide?
N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide has a molecular weight of 551.65 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-5-piperidin-1-yl-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]pentan-2-yl]-2-phenylbenzamide is sourced from PubChem (CID 72548109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).