1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide

C23H22F2N2O4 — CID 86900009

IUPAC1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)C2CCCN2C(=O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C23H22F2N2O4/c1-3-15-30-17-12-10-16(11-13-17)26(2)22(29)19-8-6-14-27(19)21(28)18-7-4-5-9-20(18)31-23(24)25/h1,4-5,7,9-13,19,23H,6,8,14-15H2,2H3
InChIKeyDEADFMPDMMDGJW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide

1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 86900009) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID86900009
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)C2CCCN2C(=O)c2ccccc2OC(F)F)cc1
InChIInChI=1S/C23H22F2N2O4/c1-3-15-30-17-12-10-16(11-13-17)26(2)22(29)19-8-6-14-27(19)21(28)18-7-4-5-9-20(18)31-23(24)25/h1,4-5,7,9-13,19,23H,6,8,14-15H2,2H3
InChIKeyDEADFMPDMMDGJW-UHFFFAOYSA-N
XLogP3.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-[2-(difluoromethoxy)benzoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119655035
4-[[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]-methylamino]butanoic acid
CID 119173387
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119432169
N-[(2S)-1-aminopropan-2-yl]-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 120507145
1-[2-(difluoromethoxy)benzoyl]-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 120830326
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
1-[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167880
1-(2-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 42939595
N-(3-cyclopentylpropyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 78883609
N-methyl-2-phenyl-N-(4-prop-2-ynoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 86900012
N-(4-aminocyclohexyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119477060

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide (CID 86900009) is 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide is C#CCOc1ccc(N(C)C(=O)C2CCCN2C(=O)c2ccccc2OC(F)F)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is DEADFMPDMMDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-3-15-30-17-12-10-16(11-13-17)26(2)22(29)19-8-6-14-27(19)21(28)18-7-4-5-9-20(18)31-23(24)25/h1,4-5,7,9-13,19,23H,6,8,14-15H2,2H3.
What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide?
1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)benzoyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86900009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).