(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C11H10Cl2F3N3O3 — CID 120949264

IUPAC(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3.ClH/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15;/h1,4-6H,2-3H2,(H,20,21);1H/t5-,6-;/m1./s1
InChIKeyDXCBJNMNYDHPIE-KGZKBUQUSA-N
MW360.12 g/mol
LogP1.89
Rot. Bonds2

About (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949264) has the molecular formula C11H10Cl2F3N3O3 and a molecular weight of 360.12 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949264
Molecular FormulaC11H10Cl2F3N3O3
Molecular Weight360.12 g/mol
Exact Mass359.01
IUPAC Name(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3.ClH/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15;/h1,4-6H,2-3H2,(H,20,21);1H/t5-,6-;/m1./s1
InChIKeyDXCBJNMNYDHPIE-KGZKBUQUSA-N
XLogP1.89
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949264) is (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is DXCBJNMNYDHPIE-KGZKBUQUSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3.ClH/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15;/h1,4-6H,2-3H2,(H,20,21);1H/t5-,6-;/m1./s1.
What are the key properties of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 360.12 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).