4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide

C15H22F3N3O3 — CID 111485649

IUPAC4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCC1(O)CCCCC1)C(F)(F)F
InChIInChI=1S/C15H22F3N3O3/c1-21-8-7-19-12(21)14(24,15(16,17)18)9-11(22)20-10-13(23)5-3-2-4-6-13/h7-8,23-24H,2-6,9-10H2,1H3,(H,20,22)
InChIKeyLEJLWPVPPFKDAW-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.37
Rot. Bonds5

About 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide

4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 111485649) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
PubChem CID111485649
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
SMILESCn1ccnc1C(O)(CC(=O)NCC1(O)CCCCC1)C(F)(F)F
InChIInChI=1S/C15H22F3N3O3/c1-21-8-7-19-12(21)14(24,15(16,17)18)9-11(22)20-10-13(23)5-3-2-4-6-13/h7-8,23-24H,2-6,9-10H2,1H3,(H,20,22)
InChIKeyLEJLWPVPPFKDAW-UHFFFAOYSA-N
XLogP1.37
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide (CID 111485649) is 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide is Cn1ccnc1C(O)(CC(=O)NCC1(O)CCCCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is LEJLWPVPPFKDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-21-8-7-19-12(21)14(24,15(16,17)18)9-11(22)20-10-13(23)5-3-2-4-6-13/h7-8,23-24H,2-6,9-10H2,1H3,(H,20,22).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide?
4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 349.35 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-[(1-hydroxycyclohexyl)methyl]-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 111485649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).