1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C15H17ClF4N2O3 — CID 119904461

IUPAC1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)C1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H16F4N2O3.ClH/c16-11-2-1-9(12(5-11)15(17,18)19)6-20-13(22)8-21-4-3-10(7-21)14(23)24;/h1-2,5,10H,3-4,6-8H2,(H,20,22)(H,23,24);1H
InChIKeyQQSFEUVKHCMWNI-UHFFFAOYSA-N
MW384.76 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904461) has the molecular formula C15H17ClF4N2O3 and a molecular weight of 384.76 g/mol. Its IUPAC name is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904461
Molecular FormulaC15H17ClF4N2O3
Molecular Weight384.76 g/mol
Exact Mass384.09
IUPAC Name1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC(C(=O)O)C1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H16F4N2O3.ClH/c16-11-2-1-9(12(5-11)15(17,18)19)6-20-13(22)8-21-4-3-10(7-21)14(23)24;/h1-2,5,10H,3-4,6-8H2,(H,20,22)(H,23,24);1H
InChIKeyQQSFEUVKHCMWNI-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.76
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334020
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
2-(3-ethylpiperidin-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 78897691
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 120761724
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031194
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 120773236
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 46485651
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 167956870
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
1-(benzenesulfonyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46485716

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904461) is 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC(C(=O)O)C1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is QQSFEUVKHCMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O3.ClH/c16-11-2-1-9(12(5-11)15(17,18)19)6-20-13(22)8-21-4-3-10(7-21)14(23)24;/h1-2,5,10H,3-4,6-8H2,(H,20,22)(H,23,24);1H.
What are the key properties of 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 384.76 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).