N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N3O3 — CID 50925394

IUPACN-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20?,23?,24-,25-/m0/s1
InChIKeyJRKWHQVHPFPWID-JBSJSSKOSA-N
MW517.59 g/mol
LogP4.37
Rot. Bonds8

About N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 50925394) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID50925394
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC NameN-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20?,23?,24-,25-/m0/s1
InChIKeyJRKWHQVHPFPWID-JBSJSSKOSA-N
XLogP4.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Teijin-lead_cmp_5
CID 44353447
Cyclohexylalanine derived inhibitor, 21
CID 23647723
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hydroxy-4-p-tolylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10007642
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139782
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10141379
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10162782
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10183362
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10184250
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-methylpentan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10206007
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-5-methylhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10278257
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10299408
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10415869

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 50925394) is N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JRKWHQVHPFPWID-JBSJSSKOSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-2-37-25-18-34(23-13-11-20(12-14-23)19-7-4-3-5-8-19)17-24(25)33-26(35)16-32-27(36)21-9-6-10-22(15-21)28(29,30)31/h3-10,15,20,23-25H,2,11-14,16-18H2,1H3,(H,32,36)(H,33,35)/t20?,23?,24-,25-/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-ethoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 50925394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).