2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

C18H21ClF4N2O3 — CID 75445522

IUPAC2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)CC(C(=O)NCCOCC(F)(F)F)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27)
InChIKeyDSQVQNAYYYVPBB-UHFFFAOYSA-N
MW424.82 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide

2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (PubChem CID 75445522) has the molecular formula C18H21ClF4N2O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
PubChem CID75445522
Molecular FormulaC18H21ClF4N2O3
Molecular Weight424.82 g/mol
Exact Mass424.12
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1C(=O)CC(C(=O)NCCOCC(F)(F)F)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27)
InChIKeyDSQVQNAYYYVPBB-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(4-chlorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899084
[(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 134805759
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 53181891
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
CID 110203747
3-ethylpentan-3-yl N-[(1R,2R)-1-(4-chlorophenyl)-2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbonyl)-2-fluoro-3-oxobutyl]carbamate
CID 135064077
methyl (2S)-2-[[4-acetamido-4-(4-chlorophenyl)-2,2-difluorobutanoyl]amino]propanoate
CID 162415542
(2S)-1-[(1R)-1-(4-chlorophenyl)-2-(methylamino)-2-oxoethyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 75411546
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,8S)-8-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 163661714
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
(4R)-1-(4-chlorobenzyl)-4-[(2,4-difluorobenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide
CID 45230448
3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-fluoro-4-(trifluoromethyl)benzyl]propanamide
CID 45238145
N-[1-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]acetamide
CID 45795612

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide (CID 75445522) is 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is CC(C)N1C(=O)CC(C(=O)NCCOCC(F)(F)F)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is DSQVQNAYYYVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF4N2O3/c1-10(2)25-15(26)8-12(16(25)11-3-4-13(19)14(20)7-11)17(27)24-5-6-28-9-18(21,22)23/h3-4,7,10,12,16H,5-6,8-9H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide?
2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 424.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-oxo-1-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 75445522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).