4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C12H15ClFN3O — CID 123830306

IUPAC4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC1CNC(C(=O)NCc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H15ClFN3O/c13-9-3-7(1-2-10(9)14)5-17-12(18)11-4-8(15)6-16-11/h1-3,8,11,16H,4-6,15H2,(H,17,18)
InChIKeyPSEHFWSTITWTNV-UHFFFAOYSA-N
MW271.72 g/mol
LogP0.78
Rot. Bonds3

About 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 123830306) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID123830306
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC1CNC(C(=O)NCc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C12H15ClFN3O/c13-9-3-7(1-2-10(9)14)5-17-12(18)11-4-8(15)6-16-11/h1-3,8,11,16H,4-6,15H2,(H,17,18)
InChIKeyPSEHFWSTITWTNV-UHFFFAOYSA-N
XLogP0.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
4-amino-N-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 123698157
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
(2R,4R)-N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587754
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
5-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]pyrazolidine-3-carboxamide
CID 75255150
(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125150529
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273
N-[2-(3-chloro-4-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795926
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 123830306) is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is NC1CNC(C(=O)NCc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PSEHFWSTITWTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c13-9-3-7(1-2-10(9)14)5-17-12(18)11-4-8(15)6-16-11/h1-3,8,11,16H,4-6,15H2,(H,17,18).
What are the key properties of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 271.72 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123830306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).