1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C29H34F3NO3 — CID 158023229

IUPAC1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C29H34F3NO3/c1-20-5-7-24(8-6-20)28(36)14-11-21(12-15-28)17-22-13-16-33(19-22)27(35)10-9-26(34)23-3-2-4-25(18-23)29(30,31)32/h2-8,18,21-22,36H,9-17,19H2,1H3/t21?,22-,28?/m1/s1
InChIKeyFGHMAGWBHFWPTQ-ZMJILXOLSA-N
MW501.59 g/mol
LogP6.29
Rot. Bonds7

About 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158023229) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID158023229
Molecular FormulaC29H34F3NO3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1ccc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C29H34F3NO3/c1-20-5-7-24(8-6-20)28(36)14-11-21(12-15-28)17-22-13-16-33(19-22)27(35)10-9-26(34)23-3-2-4-25(18-23)29(30,31)32/h2-8,18,21-22,36H,9-17,19H2,1H3/t21?,22-,28?/m1/s1
InChIKeyFGHMAGWBHFWPTQ-ZMJILXOLSA-N
XLogP6.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159604342
1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158631955
1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158878132
6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide
CID 161133351
1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 162038314
2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 148776846
1-[3-[[4-hydroxy-4-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159494960
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787117
N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11478872
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463896

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158023229) is 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is FGHMAGWBHFWPTQ-ZMJILXOLSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-20-5-7-24(8-6-20)28(36)14-11-21(12-15-28)17-22-13-16-33(19-22)27(35)10-9-26(34)23-3-2-4-25(18-23)29(30,31)32/h2-8,18,21-22,36H,9-17,19H2,1H3/t21?,22-,28?/m1/s1.
What are the key properties of 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 501.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).