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

C26H30F3N3O3 — CID 52943756

IUPACN-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-7-19(13-20)25(35)30-14-24(34)31-22-15-32(16-23(22)33)21-11-9-18(10-12-21)17-5-2-1-3-6-17/h1-8,13,18,21-23,33H,9-12,14-16H2,(H,30,35)(H,31,34)/t18?,21?,22-,23-/m0/s1
InChIKeyAPTHHLNWTSJLJO-GZAPNMDCSA-N
MW489.54 g/mol
LogP3.32
Rot. Bonds6

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

N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 52943756) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID52943756
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-7-19(13-20)25(35)30-14-24(34)31-22-15-32(16-23(22)33)21-11-9-18(10-12-21)17-5-2-1-3-6-17/h1-8,13,18,21-23,33H,9-12,14-16H2,(H,30,35)(H,31,34)/t18?,21?,22-,23-/m0/s1
InChIKeyAPTHHLNWTSJLJO-GZAPNMDCSA-N
XLogP3.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
Teijin-lead_cmp_5
CID 44353447
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 24800540
3-[(1S,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182916
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109350
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 50925394
N-[2-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508742
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10137967
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 52943756) is N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is APTHHLNWTSJLJO-GZAPNMDCSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-7-19(13-20)25(35)30-14-24(34)31-22-15-32(16-23(22)33)21-11-9-18(10-12-21)17-5-2-1-3-6-17/h1-8,13,18,21-23,33H,9-12,14-16H2,(H,30,35)(H,31,34)/t18?,21?,22-,23-/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 489.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-hydroxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52943756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).