[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate

C24H28ClF3N2O4 — CID 69021041

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COCCO1
InChIInChI=1S/C24H28ClF3N2O4/c1-15-22(34-23(31)29-17-5-3-2-4-6-17)12-21(30(15)13-18-14-32-9-10-33-18)19-11-16(24(26,27)28)7-8-20(19)25/h7-8,11-12,17-18H,2-6,9-10,13-14H2,1H3,(H,29,31)
InChIKeyLRPWIAPGMZEHOE-UHFFFAOYSA-N
MW500.95 g/mol
LogP5.97
Rot. Bonds5

About [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate

[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69021041) has the molecular formula C24H28ClF3N2O4 and a molecular weight of 500.95 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69021041
Molecular FormulaC24H28ClF3N2O4
Molecular Weight500.95 g/mol
Exact Mass500.17
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COCCO1
InChIInChI=1S/C24H28ClF3N2O4/c1-15-22(34-23(31)29-17-5-3-2-4-6-17)12-21(30(15)13-18-14-32-9-10-33-18)19-11-16(24(26,27)28)7-8-20(19)25/h7-8,11-12,17-18H,2-6,9-10,13-14H2,1H3,(H,29,31)
InChIKeyLRPWIAPGMZEHOE-UHFFFAOYSA-N
XLogP5.97
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate (CID 69021041) is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COCCO1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is LRPWIAPGMZEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N2O4/c1-15-22(34-23(31)29-17-5-3-2-4-6-17)12-21(30(15)13-18-14-32-9-10-33-18)19-11-16(24(26,27)28)7-8-20(19)25/h7-8,11-12,17-18H,2-6,9-10,13-14H2,1H3,(H,29,31).
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 500.95 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-2-methylpyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69021041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).