2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide

C25H26F3NO3 — CID 143694494

IUPAC2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC1CC(NC(=O)C(O)CCc2ccc(C(F)(F)F)cc2)=CC=C1OCc1ccccc1
InChIInChI=1S/C25H26F3NO3/c1-17-15-21(12-14-23(17)32-16-19-5-3-2-4-6-19)29-24(31)22(30)13-9-18-7-10-20(11-8-18)25(26,27)28/h2-8,10-12,14,17,22,30H,9,13,15-16H2,1H3,(H,29,31)
InChIKeyXIRZBJXYGCEBAQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.14
Rot. Bonds8

About 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide

2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 143694494) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID143694494
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC1CC(NC(=O)C(O)CCc2ccc(C(F)(F)F)cc2)=CC=C1OCc1ccccc1
InChIInChI=1S/C25H26F3NO3/c1-17-15-21(12-14-23(17)32-16-19-5-3-2-4-6-19)29-24(31)22(30)13-9-18-7-10-20(11-8-18)25(26,27)28/h2-8,10-12,14,17,22,30H,9,13,15-16H2,1H3,(H,29,31)
InChIKeyXIRZBJXYGCEBAQ-UHFFFAOYSA-N
XLogP5.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide (CID 143694494) is 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide is CC1CC(NC(=O)C(O)CCc2ccc(C(F)(F)F)cc2)=CC=C1OCc1ccccc1.
What is the InChIKey of 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is XIRZBJXYGCEBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-17-15-21(12-14-23(17)32-16-19-5-3-2-4-6-19)29-24(31)22(30)13-9-18-7-10-20(11-8-18)25(26,27)28/h2-8,10-12,14,17,22,30H,9,13,15-16H2,1H3,(H,29,31).
What are the key properties of 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide?
2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 445.48 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 143694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).