(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide

C13H13F3N4O2 — CID 94798928

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
SMILESCn1ccnc1[C@@](O)(CC(=O)Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c1-20-7-6-18-11(20)12(22,13(14,15)16)8-10(21)19-9-4-2-3-5-17-9/h2-7,22H,8H2,1H3,(H,17,19,21)/t12-/m0/s1
InChIKeyYTHYYOPBROZINU-LBPRGKRZSA-N
MW314.27 g/mol
LogP1.59
Rot. Bonds4

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide (PubChem CID 94798928) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
PubChem CID94798928
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
SMILESCn1ccnc1[C@@](O)(CC(=O)Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c1-20-7-6-18-11(20)12(22,13(14,15)16)8-10(21)19-9-4-2-3-5-17-9/h2-7,22H,8H2,1H3,(H,17,19,21)/t12-/m0/s1
InChIKeyYTHYYOPBROZINU-LBPRGKRZSA-N
XLogP1.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.59
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-pyridin-2-ylbutanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide (CID 94798928) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide is Cn1ccnc1[C@@](O)(CC(=O)Nc1ccccn1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide?
The InChIKey is YTHYYOPBROZINU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-20-7-6-18-11(20)12(22,13(14,15)16)8-10(21)19-9-4-2-3-5-17-9/h2-7,22H,8H2,1H3,(H,17,19,21)/t12-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide has a molecular weight of 314.27 g/mol, XLogP of 1.59, 4 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-pyridin-2-ylbutanamide is sourced from PubChem (CID 94798928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).