(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H15Cl2F3N2O3 — CID 119910617

IUPAC(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N2O3.ClH/c15-9-4-1-3-8(14(16,17)18)12(9)19-11(21)7-20-6-2-5-10(20)13(22)23;/h1,3-4,10H,2,5-7H2,(H,19,21)(H,22,23);1H/t10-;/m0./s1
InChIKeyRCGCRWHIDCXDAG-PPHPATTJSA-N
MW387.19 g/mol
LogP3.27
Rot. Bonds4

About (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910617) has the molecular formula C14H15Cl2F3N2O3 and a molecular weight of 387.19 g/mol. Its IUPAC name is (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910617
Molecular FormulaC14H15Cl2F3N2O3
Molecular Weight387.19 g/mol
Exact Mass386.04
IUPAC Name(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1CCC[C@H]1C(=O)O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N2O3.ClH/c15-9-4-1-3-8(14(16,17)18)12(9)19-11(21)7-20-6-2-5-10(20)13(22)23;/h1,3-4,10H,2,5-7H2,(H,19,21)(H,22,23);1H/t10-;/m0./s1
InChIKeyRCGCRWHIDCXDAG-PPHPATTJSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,6-diethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908992
1-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406069
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908495
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 60841931
2-(3-anilinopyrrolidin-1-yl)-N-[2-chloro-6-(trifluoromethyl)phenyl]acetamide
CID 56500924
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441794
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906204
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
N-(2,6-dichlorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2697996

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910617) is (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(CN1CCC[C@H]1C(=O)O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is RCGCRWHIDCXDAG-PPHPATTJSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3.ClH/c15-9-4-1-3-8(14(16,17)18)12(9)19-11(21)7-20-6-2-5-10(20)13(22)23;/h1,3-4,10H,2,5-7H2,(H,19,21)(H,22,23);1H/t10-;/m0./s1.
What are the key properties of (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 387.19 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).