(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C16H14F3N3O2S — CID 52521399

IUPAC(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@@](O)(CC(=O)NCc2ccc(C#N)cc2)C(F)(F)F)n1
InChIInChI=1S/C16H14F3N3O2S/c1-10-9-25-14(22-10)15(24,16(17,18)19)6-13(23)21-8-12-4-2-11(7-20)3-5-12/h2-5,9,24H,6,8H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyHSALTWBZBIMQLG-HNNXBMFYSA-N
MW369.37 g/mol
LogP2.78
Rot. Bonds5

About (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 52521399) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID52521399
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@@](O)(CC(=O)NCc2ccc(C#N)cc2)C(F)(F)F)n1
InChIInChI=1S/C16H14F3N3O2S/c1-10-9-25-14(22-10)15(24,16(17,18)19)6-13(23)21-8-12-4-2-11(7-20)3-5-12/h2-5,9,24H,6,8H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyHSALTWBZBIMQLG-HNNXBMFYSA-N
XLogP2.78
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 52521399) is (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc([C@@](O)(CC(=O)NCc2ccc(C#N)cc2)C(F)(F)F)n1.
What is the InChIKey of (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is HSALTWBZBIMQLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-10-9-25-14(22-10)15(24,16(17,18)19)6-13(23)21-8-12-4-2-11(7-20)3-5-12/h2-5,9,24H,6,8H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 369.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 52521399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).