N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

C24H29F3N2O4 — CID 11612423

IUPACN-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2O)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H29F3N2O4/c1-15-18(23(31)28-19-9-3-4-10-21(19)30)13-20(29(15)14-16-7-6-12-32-16)17-8-2-5-11-22(17)33-24(25,26)27/h2,5,8,11,13,16,19,21,30H,3-4,6-7,9-10,12,14H2,1H3,(H,28,31)/t16-,19?,21?/m1/s1
InChIKeyPERQNEWOSCFHIP-YLZJTPGZSA-N
MW466.50 g/mol
LogP4.57
Rot. Bonds6

About N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 11612423) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID11612423
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2O)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H29F3N2O4/c1-15-18(23(31)28-19-9-3-4-10-21(19)30)13-20(29(15)14-16-7-6-12-32-16)17-8-2-5-11-22(17)33-24(25,26)27/h2,5,8,11,13,16,19,21,30H,3-4,6-7,9-10,12,14H2,1H3,(H,28,31)/t16-,19?,21?/m1/s1
InChIKeyPERQNEWOSCFHIP-YLZJTPGZSA-N
XLogP4.57
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69018472
[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
1-(cyclohexylmethyl)-5-(2,4-dichloro-5-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylpyrrole-3-carboxamide
CID 58998979
5-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylic acid
CID 69020012
[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 69020396
N-[(2S,3R)-2-methyloxolan-3-yl]-2-(trifluoromethoxy)benzamide
CID 97333881
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564561
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 40951088
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 N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 11612423) is N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NC2CCCCC2O)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1.
What is the InChIKey of N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is PERQNEWOSCFHIP-YLZJTPGZSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-15-18(23(31)28-19-9-3-4-10-21(19)30)13-20(29(15)14-16-7-6-12-32-16)17-8-2-5-11-22(17)33-24(25,26)27/h2,5,8,11,13,16,19,21,30H,3-4,6-7,9-10,12,14H2,1H3,(H,28,31)/t16-,19?,21?/m1/s1.
What are the key properties of N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11612423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).