(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H14F3N3OS — CID 136582885

IUPAC(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ncc(-c3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)11-8-21(7-10(11)13(19)22)14-20-6-12(23-14)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H2,19,22)/t10-,11-/m1/s1
InChIKeyBTFHTCYVHQAMMY-GHMZBOCLSA-N
MW341.36 g/mol
LogP2.91
Rot. Bonds3

About (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 136582885) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID136582885
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ncc(-c3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)11-8-21(7-10(11)13(19)22)14-20-6-12(23-14)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H2,19,22)/t10-,11-/m1/s1
InChIKeyBTFHTCYVHQAMMY-GHMZBOCLSA-N
XLogP2.91
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.91
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-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 136582885) is (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(c2ncc(-c3ccccc3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is BTFHTCYVHQAMMY-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c16-15(17,18)11-8-21(7-10(11)13(19)22)14-20-6-12(23-14)9-4-2-1-3-5-9/h1-6,10-11H,7-8H2,(H2,19,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 136582885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).