2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate

C20H21ClF2N2O2 — CID 121425426

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCCC1CCOC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H21ClF2N2O2/c1-25-9-2-3-15(25)8-10-27-20(26)24-19-7-5-14(22)12-16(19)13-4-6-18(23)17(21)11-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,24,26)
InChIKeyCSVDALZKJPSSKT-UHFFFAOYSA-N
MW394.85 g/mol
LogP5.32
Rot. Bonds5

About 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate

2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate (PubChem CID 121425426) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate
PubChem CID121425426
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCCC1CCOC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H21ClF2N2O2/c1-25-9-2-3-15(25)8-10-27-20(26)24-19-7-5-14(22)12-16(19)13-4-6-18(23)17(21)11-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,24,26)
InChIKeyCSVDALZKJPSSKT-UHFFFAOYSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate (CID 121425426) is 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate is CN1CCCC1CCOC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is CSVDALZKJPSSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c1-25-9-2-3-15(25)8-10-27-20(26)24-19-7-5-14(22)12-16(19)13-4-6-18(23)17(21)11-13/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,24,26).
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate?
2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 394.85 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl N-[2-(3-chloro-4-fluorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 121425426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).