1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C32H38F3N3O4 — CID 158082210

IUPAC1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(CC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O4/c33-32(34,35)26-5-3-4-24(19-26)27(39)7-9-29(40)38-17-12-23(21-38)18-22-10-13-31(42,14-11-22)28-8-6-25(20-36-28)30(41)37-15-1-2-16-37/h3-6,8,19-20,22-23,42H,1-2,7,9-18,21H2
InChIKeyFNBZBIQKOBZHFE-UHFFFAOYSA-N
MW585.67 g/mol
LogP5.62
Rot. Bonds8

About 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158082210) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID158082210
Molecular FormulaC32H38F3N3O4
Molecular Weight585.67 g/mol
Exact Mass585.28
IUPAC Name1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(CC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O4/c33-32(34,35)26-5-3-4-24(19-26)27(39)7-9-29(40)38-17-12-23(21-38)18-22-10-13-31(42,14-11-22)28-8-6-25(20-36-28)30(41)37-15-1-2-16-37/h3-6,8,19-20,22-23,42H,1-2,7,9-18,21H2
InChIKeyFNBZBIQKOBZHFE-UHFFFAOYSA-N
XLogP5.62
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]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

6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N,N-diisobutylnicotinamide
CID 44413319
N-(cyclopropylmethyl)-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-propylnicotinamide
CID 44413320
{(2S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}-1-pyrrolidinyl}[4-(1-pyrrolidinyl)-3-pyridinyl]methanone
CID 23624432
2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-N,N-dimethyl-3-(trifluoromethyl)benzamide
CID 139248058
N,N-diethyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
CID 139248059
N,N-dibutyl-2-[2-[hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)benzamide
CID 139248060
[2-[2-[Hydroxy(diphenyl)methyl]pyrrol-1-yl]-3-(trifluoromethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 139248062
(7S,8R,9aR)-8-hydroxy-7,8-diphenyl-9,9a-dihydro-7H-pyrido[2,3-a]pyrrolizin-5-one
CID 101471307
(4-Hydroxy-4-pyridin-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 16668138
N-(3,5-Bis-trifluoromethyl-benzyl)-6-hydroxymethyl-N-methyl-4-o-tolyl-nicotinamide
CID 10299574
N-[2-[(3S)-3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11227085
6-(1-Hydroxy-4-{[(3S)-1-({[3-(trifluoromethyl)benzoyl]amino}acetyl)pyrrolidin-3-yl]amino}cyclohexyl)-N-methylnicotinamide
CID 11364827

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158082210) is 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)N1CCC(CC2CCC(O)(c3ccc(C(=O)N4CCCC4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is FNBZBIQKOBZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c33-32(34,35)26-5-3-4-24(19-26)27(39)7-9-29(40)38-17-12-23(21-38)18-22-10-13-31(42,14-11-22)28-8-6-25(20-36-28)30(41)37-15-1-2-16-37/h3-6,8,19-20,22-23,42H,1-2,7,9-18,21H2.
What are the key properties of 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 585.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-hydroxy-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158082210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).