(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H17Cl2F3N2O3 — CID 120954443

IUPAC(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C15H16ClF3N2O3.ClH/c1-8-11(16)3-2-4-12(8)20-13(22)7-21-5-9(14(23)24)10(6-21)15(17,18)19;/h2-4,9-10H,5-7H2,1H3,(H,20,22)(H,23,24);1H/t9-,10-;/m1./s1
InChIKeyVSOVZRNBULFDIS-DHTOPLTISA-N
MW401.21 g/mol
LogP3.20
Rot. Bonds4

About (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954443) has the molecular formula C15H17Cl2F3N2O3 and a molecular weight of 401.21 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954443
Molecular FormulaC15H17Cl2F3N2O3
Molecular Weight401.21 g/mol
Exact Mass400.06
IUPAC Name(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C15H16ClF3N2O3.ClH/c1-8-11(16)3-2-4-12(8)20-13(22)7-21-5-9(14(23)24)10(6-21)15(17,18)19;/h2-4,9-10H,5-7H2,1H3,(H,20,22)(H,23,24);1H/t9-,10-;/m1./s1
InChIKeyVSOVZRNBULFDIS-DHTOPLTISA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423
2-(3-amino-5-methylpiperidin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 79992916
N-(3-chloro-2-methylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]acetamide
CID 171327738
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
N-(3-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 22199009
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
N-(3-chloro-2-methylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 47279950
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954443) is (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1c(Cl)cccc1NC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is VSOVZRNBULFDIS-DHTOPLTISA-N. The full InChI is InChI=1S/C15H16ClF3N2O3.ClH/c1-8-11(16)3-2-4-12(8)20-13(22)7-21-5-9(14(23)24)10(6-21)15(17,18)19;/h2-4,9-10H,5-7H2,1H3,(H,20,22)(H,23,24);1H/t9-,10-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 401.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).