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

C24H28F4N2O3 — CID 69018674

IUPAC[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H28F4N2O3/c1-15-22(33-23(31)29-17-6-3-2-4-7-17)13-21(30(15)14-18-8-5-11-32-18)19-12-16(24(26,27)28)9-10-20(19)25/h9-10,12-13,17-18H,2-8,11,14H2,1H3,(H,29,31)/t18-/m1/s1
InChIKeyQAJSXPVDFOKERQ-GOSISDBHSA-N
MW468.49 g/mol
LogP6.22
Rot. Bonds5

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

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69018674) has the molecular formula C24H28F4N2O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69018674
Molecular FormulaC24H28F4N2O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C24H28F4N2O3/c1-15-22(33-23(31)29-17-6-3-2-4-7-17)13-21(30(15)14-18-8-5-11-32-18)19-12-16(24(26,27)28)9-10-20(19)25/h9-10,12-13,17-18H,2-8,11,14H2,1H3,(H,29,31)/t18-/m1/s1
InChIKeyQAJSXPVDFOKERQ-GOSISDBHSA-N
XLogP6.22
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate (CID 69018674) is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1C[C@H]1CCCO1.
What is the InChIKey of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is QAJSXPVDFOKERQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28F4N2O3/c1-15-22(33-23(31)29-17-6-3-2-4-7-17)13-21(30(15)14-18-8-5-11-32-18)19-12-16(24(26,27)28)9-10-20(19)25/h9-10,12-13,17-18H,2-8,11,14H2,1H3,(H,29,31)/t18-/m1/s1.
What are the key properties of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate?
[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 468.49 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69018674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).