(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

C6H10ClF3N2O — CID 119031877

IUPAC(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C6H9F3N2O.ClH/c7-6(8,9)4-2-11-1-3(4)5(10)12;/h3-4,11H,1-2H2,(H2,10,12);1H/t3-,4-;/m1./s1
InChIKeyCQLBVTREBYYYAO-VKKIDBQXSA-N
MW218.61 g/mol
LogP0.29
Rot. Bonds1

About (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119031877) has the molecular formula C6H10ClF3N2O and a molecular weight of 218.61 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119031877
Molecular FormulaC6H10ClF3N2O
Molecular Weight218.61 g/mol
Exact Mass218.04
IUPAC Name(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C6H9F3N2O.ClH/c7-6(8,9)4-2-11-1-3(4)5(10)12;/h3-4,11H,1-2H2,(H2,10,12);1H/t3-,4-;/m1./s1
InChIKeyCQLBVTREBYYYAO-VKKIDBQXSA-N
XLogP0.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 119031877) is (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is Cl.NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is CQLBVTREBYYYAO-VKKIDBQXSA-N. The full InChI is InChI=1S/C6H9F3N2O.ClH/c7-6(8,9)4-2-11-1-3(4)5(10)12;/h3-4,11H,1-2H2,(H2,10,12);1H/t3-,4-;/m1./s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 218.61 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119031877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).