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

C26H30F3N3O3 — CID 11237168

IUPACN-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-5-18(15-20)24(34)30-16-23(33)32-14-11-22(17-32)31-21-9-12-25(35,13-10-21)19-6-2-1-3-7-19/h1-8,15,21-22,31,35H,9-14,16-17H2,(H,30,34)/t21?,22-,25?/m0/s1
InChIKeyAXFVJGWMCVXWBM-YGWFNULRSA-N
MW489.54 g/mol
LogP3.46
Rot. Bonds6

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

N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11237168) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11237168
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-5-18(15-20)24(34)30-16-23(33)32-14-11-22(17-32)31-21-9-12-25(35,13-10-21)19-6-2-1-3-7-19/h1-8,15,21-22,31,35H,9-14,16-17H2,(H,30,34)/t21?,22-,25?/m0/s1
InChIKeyAXFVJGWMCVXWBM-YGWFNULRSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(3R)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402219
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-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010
N-(2-((3S,4S)-4-ethoxy-1-(cis-4-hydroxy-4-phenylcyclohexyl)pyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11756884
N-cyclopropyl-N-((1r,4S)-4-hydroxy-4-phenylcyclohexyl)-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25017526
N-((4S)-4-(2-amino-2-oxoethyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 25018029
N-{[1-(4-Hydroxy-4-phenyl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 46927116
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid
CID 49763686
N-({1-[4-(3-Dimethylamino-phenyl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 49764446
N-({1-[4-(4-Hydroxy-phenyl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 49764447
N-({1-[4-(4-Fluoro-phenyl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 49764700
n-({1-[4-(3-Cyano-phenyl)-4-hydroxy-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 49764701

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11237168) is N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AXFVJGWMCVXWBM-YGWFNULRSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c27-26(28,29)20-8-4-5-18(15-20)24(34)30-16-23(33)32-14-11-22(17-32)31-21-9-12-25(35,13-10-21)19-6-2-1-3-7-19/h1-8,15,21-22,31,35H,9-14,16-17H2,(H,30,34)/t21?,22-,25?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 489.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[(4-hydroxy-4-phenylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).