(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C17H21ClF4N2O3 — CID 120953949

IUPAC(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C17H20F4N2O3.ClH/c1-10(11-3-5-12(18)6-4-11)22(2)15(24)9-23-7-13(16(25)26)14(8-23)17(19,20)21;/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26);1H/t10?,13-,14-;/m1./s1
InChIKeyLFJUKXNNYYZWGX-VQKGRPNOSA-N
MW412.81 g/mol
LogP2.96
Rot. Bonds5

About (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953949) has the molecular formula C17H21ClF4N2O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953949
Molecular FormulaC17H21ClF4N2O3
Molecular Weight412.81 g/mol
Exact Mass412.12
IUPAC Name(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C17H20F4N2O3.ClH/c1-10(11-3-5-12(18)6-4-11)22(2)15(24)9-23-7-13(16(25)26)14(8-23)17(19,20)21;/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26);1H/t10?,13-,14-;/m1./s1
InChIKeyLFJUKXNNYYZWGX-VQKGRPNOSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903869
1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903870
(2R)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689630
(2S)-1-[2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 124689638
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953717
2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 113219837
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206
N-butan-2-yl-2-[4-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 134019653
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954000
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953949) is (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(c1ccc(F)cc1)N(C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is LFJUKXNNYYZWGX-VQKGRPNOSA-N. The full InChI is InChI=1S/C17H20F4N2O3.ClH/c1-10(11-3-5-12(18)6-4-11)22(2)15(24)9-23-7-13(16(25)26)14(8-23)17(19,20)21;/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26);1H/t10?,13-,14-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 412.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).