[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C25H28F6N2O4 — CID 87659688

IUPAC[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1
InChIInChI=1S/C25H28F6N2O4/c1-14-22(37-23(35)32-19-6-2-3-7-21(19)34)12-20(33(14)13-18-5-4-8-36-18)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h9-12,18-19,21,34H,2-8,13H2,1H3,(H,32,35)/t18-,19-,21-/m1/s1
InChIKeyYZSOHSLXUAQNEU-SFHLNBCPSA-N
MW534.50 g/mol
LogP6.07
Rot. Bonds5

About [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 87659688) has the molecular formula C25H28F6N2O4 and a molecular weight of 534.50 g/mol. Its IUPAC name is [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
PubChem CID87659688
Molecular FormulaC25H28F6N2O4
Molecular Weight534.50 g/mol
Exact Mass534.20
IUPAC Name[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1
InChIInChI=1S/C25H28F6N2O4/c1-14-22(37-23(35)32-19-6-2-3-7-21(19)34)12-20(33(14)13-18-5-4-8-36-18)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h9-12,18-19,21,34H,2-8,13H2,1H3,(H,32,35)/t18-,19-,21-/m1/s1
InChIKeyYZSOHSLXUAQNEU-SFHLNBCPSA-N
XLogP6.07
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate 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

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69018472
[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69020396
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 87667474
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
CID 69020012
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-(2-hydroxy-2-phenylpropyl)carbamate
CID 87659419
N-(2-hydroxycyclohexyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62366302

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 87659688) is [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is Cc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1C[C@H]1CCCO1.
What is the InChIKey of [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The InChIKey is YZSOHSLXUAQNEU-SFHLNBCPSA-N. The full InChI is InChI=1S/C25H28F6N2O4/c1-14-22(37-23(35)32-19-6-2-3-7-21(19)34)12-20(33(14)13-18-5-4-8-36-18)15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h9-12,18-19,21,34H,2-8,13H2,1H3,(H,32,35)/t18-,19-,21-/m1/s1.
What are the key properties of [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 534.50 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 87659688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).