[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate

C24H29F3N2O4 — CID 69020400

IUPAC[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H29F3N2O4/c1-16-22(32-23(30)28-17-8-3-2-4-9-17)14-20(29(16)15-18-10-7-13-31-18)19-11-5-6-12-21(19)33-24(25,26)27/h5-6,11-12,14,17-18H,2-4,7-10,13,15H2,1H3,(H,28,30)/t18-/m1/s1
InChIKeyVNGRHXWUULKCGY-GOSISDBHSA-N
MW466.50 g/mol
LogP5.96
Rot. Bonds6

About [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate

[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69020400) has the molecular formula C24H29F3N2O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69020400
Molecular FormulaC24H29F3N2O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H29F3N2O4/c1-16-22(32-23(30)28-17-8-3-2-4-9-17)14-20(29(16)15-18-10-7-13-31-18)19-11-5-6-12-21(19)33-24(25,26)27/h5-6,11-12,14,17-18H,2-4,7-10,13,15H2,1H3,(H,28,30)/t18-/m1/s1
InChIKeyVNGRHXWUULKCGY-GOSISDBHSA-N
XLogP5.96
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate (CID 69020400) is [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2ccccc2OC(F)(F)F)n1C[C@H]1CCCO1.
What is the InChIKey of [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is VNGRHXWUULKCGY-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F3N2O4/c1-16-22(32-23(30)28-17-8-3-2-4-9-17)14-20(29(16)15-18-10-7-13-31-18)19-11-5-6-12-21(19)33-24(25,26)27/h5-6,11-12,14,17-18H,2-4,7-10,13,15H2,1H3,(H,28,30)/t18-/m1/s1.
What are the key properties of [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate?
[2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 466.50 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[(2R)-oxolan-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69020400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).