4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide

C14H18ClFN2O — CID 175784841

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O
InChIInChI=1S/C14H18ClFN2O/c1-2-18-8-10(7-13(18)14(17)19)5-9-3-4-12(16)11(15)6-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H2,17,19)
InChIKeyMKCNCQKZSUTUFJ-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.22
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide

4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 175784841) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
PubChem CID175784841
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
SMILESCCN1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O
InChIInChI=1S/C14H18ClFN2O/c1-2-18-8-10(7-13(18)14(17)19)5-9-3-4-12(16)11(15)6-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H2,17,19)
InChIKeyMKCNCQKZSUTUFJ-UHFFFAOYSA-N
XLogP2.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
m-Chlorobenzylamide, 7
CID 44237086
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(2S,3S)-3-(2-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895794
(2S,3S)-3-(3-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895797
(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895800
D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25113127
3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
CID 42615254
2-(3-Chloro-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130808

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide (CID 175784841) is 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is CCN1CC(Cc2ccc(F)c(Cl)c2)CC1C(N)=O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
The InChIKey is MKCNCQKZSUTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-2-18-8-10(7-13(18)14(17)19)5-9-3-4-12(16)11(15)6-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H2,17,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide?
4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 284.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).