N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N3O3 — CID 66787117

IUPACN-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3C[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C28H34F3N3O3/c1-18-6-8-21(9-7-18)27(37)12-10-24(11-13-27)34-17-23(14-19(34)2)33-25(35)16-32-26(36)20-4-3-5-22(15-20)28(29,30)31/h3-9,15,19,23-24,37H,10-14,16-17H2,1-2H3,(H,32,36)(H,33,35)/t19-,23+,24?,27?/m0/s1
InChIKeyFMPJOKHKDFTXPN-YXXMQHFLSA-N
MW517.59 g/mol
LogP4.15
Rot. Bonds6

About N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787117) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787117
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC NameN-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3C[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C[C@@H]3C)CC2)cc1
InChIInChI=1S/C28H34F3N3O3/c1-18-6-8-21(9-7-18)27(37)12-10-24(11-13-27)34-17-23(14-19(34)2)33-25(35)16-32-26(36)20-4-3-5-22(15-20)28(29,30)31/h3-9,15,19,23-24,37H,10-14,16-17H2,1-2H3,(H,32,36)(H,33,35)/t19-,23+,24?,27?/m0/s1
InChIKeyFMPJOKHKDFTXPN-YXXMQHFLSA-N
XLogP4.15
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544
N-[2-[[1-[4-hydroxy-4-[4-(2-hydroxypropyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69366164
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66788054
4-[1-hydroxy-4-[3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,2-dimethylbenzamide
CID 67286264
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1-methylimidazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787817
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(1H-pyrazol-4-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787772
N-[2-[[1-[4-hydroxy-4-(6-methoxy-5-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241827
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11527661
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787117) is N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N3C[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C[C@@H]3C)CC2)cc1.
What is the InChIKey of N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FMPJOKHKDFTXPN-YXXMQHFLSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-18-6-8-21(9-7-18)27(37)12-10-24(11-13-27)34-17-23(14-19(34)2)33-25(35)16-32-26(36)20-4-3-5-22(15-20)28(29,30)31/h3-9,15,19,23-24,37H,10-14,16-17H2,1-2H3,(H,32,36)(H,33,35)/t19-,23+,24?,27?/m0/s1.
What are the key properties of N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 517.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).