[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate

C19H18ClF3N2O2 — CID 67238677

IUPAC[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESO=C(Nc1ccc(C2CCNC2)cc1)OC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O2/c20-15-5-1-13(2-6-15)17(19(21,22)23)27-18(26)25-16-7-3-12(4-8-16)14-9-10-24-11-14/h1-8,14,17,24H,9-11H2,(H,25,26)
InChIKeyCXJJKPDRQHNXTN-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.27
Rot. Bonds4

About [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate

[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate (PubChem CID 67238677) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate
PubChem CID67238677
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate
SMILESO=C(Nc1ccc(C2CCNC2)cc1)OC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H18ClF3N2O2/c20-15-5-1-13(2-6-15)17(19(21,22)23)27-18(26)25-16-7-3-12(4-8-16)14-9-10-24-11-14/h1-8,14,17,24H,9-11H2,(H,25,26)
InChIKeyCXJJKPDRQHNXTN-UHFFFAOYSA-N
XLogP5.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate (CID 67238677) is [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate is O=C(Nc1ccc(C2CCNC2)cc1)OC(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate?
The InChIKey is CXJJKPDRQHNXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-15-5-1-13(2-6-15)17(19(21,22)23)27-18(26)25-16-7-3-12(4-8-16)14-9-10-24-11-14/h1-8,14,17,24H,9-11H2,(H,25,26).
What are the key properties of [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate?
[1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate has a molecular weight of 398.81 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2,2,2-trifluoroethyl] N-(4-pyrrolidin-3-ylphenyl)carbamate is sourced from PubChem (CID 67238677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).