[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

C20H21Cl2FN2O2 — CID 121411194

IUPAC[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(Cl)cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H21Cl2FN2O2/c1-24-7-2-3-17(24)6-8-25(20(26)27)19-5-4-14(21)12-18(19)13-9-15(22)11-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,26,27)
InChIKeyZGVFELNKRPCBNZ-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.77
Rot. Bonds5

About [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid

[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (PubChem CID 121411194) has the molecular formula C20H21Cl2FN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
PubChem CID121411194
Molecular FormulaC20H21Cl2FN2O2
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Name[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
SMILESCN1CCCC1CCN(C(=O)O)c1ccc(Cl)cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C20H21Cl2FN2O2/c1-24-7-2-3-17(24)6-8-25(20(26)27)19-5-4-14(21)12-18(19)13-9-15(22)11-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,26,27)
InChIKeyZGVFELNKRPCBNZ-UHFFFAOYSA-N
XLogP5.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The IUPAC name of [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid (CID 121411194) is [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is CN1CCCC1CCN(C(=O)O)c1ccc(Cl)cc1-c1cc(F)cc(Cl)c1.
What is the InChIKey of [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
The InChIKey is ZGVFELNKRPCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O2/c1-24-7-2-3-17(24)6-8-25(20(26)27)19-5-4-14(21)12-18(19)13-9-15(22)11-16(23)10-13/h4-5,9-12,17H,2-3,6-8H2,1H3,(H,26,27).
What are the key properties of [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid?
[4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid has a molecular weight of 411.30 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 121411194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).