[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

C25H28F6N2O3 — CID 87667474

IUPAC[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CCC1CC1
InChIInChI=1S/C25H28F6N2O3/c1-14-22(36-23(35)32-19-4-2-3-5-21(19)34)13-20(33(14)11-10-15-6-7-15)17-12-16(24(26,27)28)8-9-18(17)25(29,30)31/h8-9,12-13,15,19,21,34H,2-7,10-11H2,1H3,(H,32,35)/t19-,21-/m1/s1
InChIKeyFMZUYQGDSCAZKM-TZIWHRDSSA-N
MW518.50 g/mol
LogP6.69
Rot. Bonds6

About [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate

[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (PubChem CID 87667474) has the molecular formula C25H28F6N2O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Name[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
PubChem CID87667474
Molecular FormulaC25H28F6N2O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
SMILESCc1c(OC(=O)N[C@@H]2CCCC[C@H]2O)cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)n1CCC1CC1
InChIInChI=1S/C25H28F6N2O3/c1-14-22(36-23(35)32-19-4-2-3-5-21(19)34)13-20(33(14)11-10-15-6-7-15)17-12-16(24(26,27)28)8-9-18(17)25(29,30)31/h8-9,12-13,15,19,21,34H,2-7,10-11H2,1H3,(H,32,35)/t19-,21-/m1/s1
InChIKeyFMZUYQGDSCAZKM-TZIWHRDSSA-N
XLogP6.69
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 87659688
5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxamide
CID 11669950
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194
[(2S)-2-[[5-[2,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoyl)-2-methylpyrrol-1-yl]methyl]pyrrolidin-1-yl] tert-butyl carbonate
CID 87659988
N-(2-hydroxycyclohexyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62366302
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 11612423
1-(2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110933203
6-butoxy-5-[2-fluoro-5-(trifluoromethyl)phenyl]-N-(2-hydroxycyclohexyl)pyridine-3-carboxamide
CID 21109649
5-[2,5-bis(trifluoromethyl)phenyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2-methyl-1-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 73000370

Frequently Asked Questions

What is the IUPAC name of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The IUPAC name of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate (CID 87667474) is [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate.
What is the SMILES notation for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The canonical SMILES for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-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)ccc2C(F)(F)F)n1CCC1CC1.
What is the InChIKey of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
The InChIKey is FMZUYQGDSCAZKM-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H28F6N2O3/c1-14-22(36-23(35)32-19-4-2-3-5-21(19)34)13-20(33(14)11-10-15-6-7-15)17-12-16(24(26,27)28)8-9-18(17)25(29,30)31/h8-9,12-13,15,19,21,34H,2-7,10-11H2,1H3,(H,32,35)/t19-,21-/m1/s1.
What are the key properties of [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate?
[5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate has a molecular weight of 518.50 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,5-bis(trifluoromethyl)phenyl]-1-(2-cyclopropylethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 87667474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).