(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride

C15H14Cl2F3N3O3 — CID 120949116

IUPAC(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3.2ClH/c16-15(17,18)9-7-21(6-8(9)14(23)24)13(22)12-5-19-10-3-1-2-4-11(10)20-12;;/h1-5,8-9H,6-7H2,(H,23,24);2*1H/t8-,9-;;/m1../s1
InChIKeyPWXYXBOGOJZTNG-UONRGADFSA-N
MW412.20 g/mol
LogP2.81
Rot. Bonds2

About (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride

(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride (PubChem CID 120949116) has the molecular formula C15H14Cl2F3N3O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
PubChem CID120949116
Molecular FormulaC15H14Cl2F3N3O3
Molecular Weight412.20 g/mol
Exact Mass411.04
IUPAC Name(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H12F3N3O3.2ClH/c16-15(17,18)9-7-21(6-8(9)14(23)24)13(22)12-5-19-10-3-1-2-4-11(10)20-12;;/h1-5,8-9H,6-7H2,(H,23,24);2*1H/t8-,9-;;/m1../s1
InChIKeyPWXYXBOGOJZTNG-UONRGADFSA-N
XLogP2.81
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-quinoxalin-2-ylmethanone
CID 39952041
(3S,4S)-1-(2-phenyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949165
(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950441
(3-methylpiperazin-1-yl)-quinoxalin-2-ylmethanone;dihydrochloride
CID 119576327
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3S,4S)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949192
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720
(4-aminopiperidin-1-yl)-quinoxalin-2-ylmethanone
CID 103629630
(3S,4S)-1-(3-pyrrolidin-1-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064050

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride (CID 120949116) is (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride?
The InChIKey is PWXYXBOGOJZTNG-UONRGADFSA-N. The full InChI is InChI=1S/C15H12F3N3O3.2ClH/c16-15(17,18)9-7-21(6-8(9)14(23)24)13(22)12-5-19-10-3-1-2-4-11(10)20-12;;/h1-5,8-9H,6-7H2,(H,23,24);2*1H/t8-,9-;;/m1../s1.
What are the key properties of (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride?
(3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride has a molecular weight of 412.20 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(quinoxaline-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 120949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).