[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate

C25H30ClF3N2O4 — CID 69019057

IUPAC[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COC(C)(C)O1
InChIInChI=1S/C25H30ClF3N2O4/c1-15-22(34-23(32)30-17-7-5-4-6-8-17)12-21(31(15)13-18-14-33-24(2,3)35-18)19-11-16(25(27,28)29)9-10-20(19)26/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,30,32)
InChIKeyXQPWZNQWWQCLOM-UHFFFAOYSA-N
MW514.97 g/mol
LogP6.71
Rot. Bonds5

About [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate

[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate (PubChem CID 69019057) has the molecular formula C25H30ClF3N2O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
PubChem CID69019057
Molecular FormulaC25H30ClF3N2O4
Molecular Weight514.97 g/mol
Exact Mass514.18
IUPAC Name[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate
SMILESCc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COC(C)(C)O1
InChIInChI=1S/C25H30ClF3N2O4/c1-15-22(34-23(32)30-17-7-5-4-6-8-17)12-21(31(15)13-18-14-33-24(2,3)35-18)19-11-16(25(27,28)29)9-10-20(19)26/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,30,32)
InChIKeyXQPWZNQWWQCLOM-UHFFFAOYSA-N
XLogP6.71
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 56.71
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate (CID 69019057) is [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate is Cc1c(OC(=O)NC2CCCCC2)cc(-c2cc(C(F)(F)F)ccc2Cl)n1CC1COC(C)(C)O1.
What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
The InChIKey is XQPWZNQWWQCLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O4/c1-15-22(34-23(32)30-17-7-5-4-6-8-17)12-21(31(15)13-18-14-33-24(2,3)35-18)19-11-16(25(27,28)29)9-10-20(19)26/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,30,32).
What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate?
[5-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate has a molecular weight of 514.97 g/mol, XLogP of 6.71, 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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpyrrol-3-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 69019057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).