4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide

C13H16F2N4O3 — CID 134211803

IUPAC4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NNC(=O)C2CC(F)(F)CN2C(N)=O)cc1
InChIInChI=1S/C13H16F2N4O3/c1-22-9-4-2-8(3-5-9)17-18-11(20)10-6-13(14,15)7-19(10)12(16)21/h2-5,10,17H,6-7H2,1H3,(H2,16,21)(H,18,20)
InChIKeyNXXMOJCXCMUNAR-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.93
Rot. Bonds4

About 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide

4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide (PubChem CID 134211803) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide
PubChem CID134211803
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Name4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(NNC(=O)C2CC(F)(F)CN2C(N)=O)cc1
InChIInChI=1S/C13H16F2N4O3/c1-22-9-4-2-8(3-5-9)17-18-11(20)10-6-13(14,15)7-19(10)12(16)21/h2-5,10,17H,6-7H2,1H3,(H2,16,21)(H,18,20)
InChIKeyNXXMOJCXCMUNAR-UHFFFAOYSA-N
XLogP0.93
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211831
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
(2S)-2-amino-N'-(4-methoxyphenyl)-3-methylpentanehydrazide
CID 68721410
2-chloro-N'-(4-methoxyphenyl)propanehydrazide
CID 141429195
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81302786
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
2-(4-hydroxyphenyl)-N'-(4-methoxyphenyl)acetohydrazide
CID 86181946
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
1-fluoro-2-(4-methoxyphenyl)hydrazine;sulfuric acid
CID 175006593
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
1-(4-methoxyanilino)cycloheptane-1-carboxamide
CID 54889423
4-amino-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928395

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide?
The IUPAC name of 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide (CID 134211803) is 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide is COc1ccc(NNC(=O)C2CC(F)(F)CN2C(N)=O)cc1.
What is the InChIKey of 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide?
The InChIKey is NXXMOJCXCMUNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c1-22-9-4-2-8(3-5-9)17-18-11(20)10-6-13(14,15)7-19(10)12(16)21/h2-5,10,17H,6-7H2,1H3,(H2,16,21)(H,18,20).
What are the key properties of 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide?
4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide has a molecular weight of 314.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[(4-methoxyanilino)carbamoyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 134211803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).