[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate

C26H32F4N2O3 — CID 69020889

IUPAC[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1CCC1CCOCC1
InChIInChI=1S/C26H32F4N2O3/c1-17-24(35-25(33)31-20-5-3-2-4-6-20)16-23(32(17)12-9-18-10-13-34-14-11-18)21-15-19(26(28,29)30)7-8-22(21)27/h7-8,15-16,18,20H,2-6,9-14H2,1H3,(H,31,33)
InChIKeyYVHYXIAGIOXDBK-UHFFFAOYSA-N
MW496.55 g/mol
LogP6.86
Rot. Bonds6

About [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate

[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69020889) has the molecular formula C26H32F4N2O3 and a molecular weight of 496.55 g/mol. Its IUPAC name is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69020889
Molecular FormulaC26H32F4N2O3
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1CCC1CCOCC1
InChIInChI=1S/C26H32F4N2O3/c1-17-24(35-25(33)31-20-5-3-2-4-6-20)16-23(32(17)12-9-18-10-13-34-14-11-18)21-15-19(26(28,29)30)7-8-22(21)27/h7-8,15-16,18,20H,2-6,9-14H2,1H3,(H,31,33)
InChIKeyYVHYXIAGIOXDBK-UHFFFAOYSA-N
XLogP6.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.86
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-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate (CID 69020889) is [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2F)n1CCC1CCOCC1.
What is the InChIKey of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is YVHYXIAGIOXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N2O3/c1-17-24(35-25(33)31-20-5-3-2-4-6-20)16-23(32(17)12-9-18-10-13-34-14-11-18)21-15-19(26(28,29)30)7-8-22(21)27/h7-8,15-16,18,20H,2-6,9-14H2,1H3,(H,31,33).
What are the key properties of [5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate?
[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 496.55 g/mol, XLogP of 6.86, 6 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-[2-(oxan-4-yl)ethyl]pyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69020889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).