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

C20H19ClF4N2O2 — CID 121411390

IUPAC[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccc(F)cc2-c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19ClF4N2O2/c1-26-5-4-12(10-26)11-27(19(28)29)18-3-2-16(22)9-17(18)13-6-14(20(23,24)25)8-15(21)7-13/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,28,29)
InChIKeyUVGLLJUDJWYBDQ-UHFFFAOYSA-N
MW430.83 g/mol
LogP5.60
Rot. Bonds4

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

[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (PubChem CID 121411390) has the molecular formula C20H19ClF4N2O2 and a molecular weight of 430.83 g/mol. Its IUPAC name is [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
PubChem CID121411390
Molecular FormulaC20H19ClF4N2O2
Molecular Weight430.83 g/mol
Exact Mass430.11
IUPAC Name[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
SMILESCN1CCC(CN(C(=O)O)c2ccc(F)cc2-c2cc(Cl)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19ClF4N2O2/c1-26-5-4-12(10-26)11-27(19(28)29)18-3-2-16(22)9-17(18)13-6-14(20(23,24)25)8-15(21)7-13/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,28,29)
InChIKeyUVGLLJUDJWYBDQ-UHFFFAOYSA-N
XLogP5.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.83
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The IUPAC name of [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid (CID 121411390) is [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid.
What is the SMILES notation for [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The canonical SMILES for [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is CN1CCC(CN(C(=O)O)c2ccc(F)cc2-c2cc(Cl)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
The InChIKey is UVGLLJUDJWYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N2O2/c1-26-5-4-12(10-26)11-27(19(28)29)18-3-2-16(22)9-17(18)13-6-14(20(23,24)25)8-15(21)7-13/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,28,29).
What are the key properties of [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid?
[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid has a molecular weight of 430.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-5-(trifluoromethyl)phenyl]-4-fluorophenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid is sourced from PubChem (CID 121411390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).