[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid

C20H19F4N2O4P — CID 139451019

IUPAC[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CCC(NC(=O)O)C2=O)c(C(F)(F)F)c1F
InChIInChI=1S/C20H19F4N2O4P/c1-31(2,30)15-6-4-3-5-11(15)12-7-8-14(16(17(12)21)20(22,23)24)26-10-9-13(18(26)27)25-19(28)29/h3-8,13,25H,9-10H2,1-2H3,(H,28,29)
InChIKeyPPNQVJDCXDTHKC-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.13
Rot. Bonds4

About [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid

[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 139451019) has the molecular formula C20H19F4N2O4P and a molecular weight of 458.35 g/mol. Its IUPAC name is [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID139451019
Molecular FormulaC20H19F4N2O4P
Molecular Weight458.35 g/mol
Exact Mass458.10
IUPAC Name[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CCC(NC(=O)O)C2=O)c(C(F)(F)F)c1F
InChIInChI=1S/C20H19F4N2O4P/c1-31(2,30)15-6-4-3-5-11(15)12-7-8-14(16(17(12)21)20(22,23)24)26-10-9-13(18(26)27)25-19(28)29/h3-8,13,25H,9-10H2,1-2H3,(H,28,29)
InChIKeyPPNQVJDCXDTHKC-UHFFFAOYSA-N
XLogP4.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 139451014
1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139451007
N-[1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]formamide
CID 166883357
1-[(3R)-1-[2,3-dichloro-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454972
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 139454863
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
CID 147229229
(3R)-3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]pyrrolidin-2-one
CID 139450980
1-[1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 167019957
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454960
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964
N-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]acetamide
CID 139474435
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454970

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 139451019) is [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid is CP(C)(=O)c1ccccc1-c1ccc(N2CCC(NC(=O)O)C2=O)c(C(F)(F)F)c1F.
What is the InChIKey of [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is PPNQVJDCXDTHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N2O4P/c1-31(2,30)15-6-4-3-5-11(15)12-7-8-14(16(17(12)21)20(22,23)24)26-10-9-13(18(26)27)25-19(28)29/h3-8,13,25H,9-10H2,1-2H3,(H,28,29).
What are the key properties of [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 458.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139451019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).