(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

C14H16F3N3O2S — CID 94018130

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESCn1ccnc1[C@@](O)(CC(=O)NCCc1cccs1)C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-20-7-6-19-12(20)13(22,14(15,16)17)9-11(21)18-5-4-10-3-2-8-23-10/h2-3,6-8,22H,4-5,9H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyZVGZIVIJABISOB-ZDUSSCGKSA-N
MW347.36 g/mol
LogP1.98
Rot. Bonds6

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 94018130) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID94018130
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
SMILESCn1ccnc1[C@@](O)(CC(=O)NCCc1cccs1)C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-20-7-6-19-12(20)13(22,14(15,16)17)9-11(21)18-5-4-10-3-2-8-23-10/h2-3,6-8,22H,4-5,9H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyZVGZIVIJABISOB-ZDUSSCGKSA-N
XLogP1.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide (CID 94018130) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is Cn1ccnc1[C@@](O)(CC(=O)NCCc1cccs1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is ZVGZIVIJABISOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-20-7-6-19-12(20)13(22,14(15,16)17)9-11(21)18-5-4-10-3-2-8-23-10/h2-3,6-8,22H,4-5,9H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 347.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 94018130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).