5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide

C25H27F4NO3 — CID 86653897

IUPAC5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESC#CCC(O)(CC(C)(C)c1ccc(F)cc1C(=O)N[C@@H](C)c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C25H27F4NO3/c1-6-13-24(32,25(27,28)29)15-23(3,4)21-12-9-18(26)14-20(21)22(31)30-16(2)17-7-10-19(33-5)11-8-17/h1,7-12,14,16,32H,13,15H2,2-5H3,(H,30,31)/t16-,24?/m0/s1
InChIKeyFKPOGVDBLDPJEE-FXIRQEPWSA-N
MW465.49 g/mol
LogP5.31
Rot. Bonds8

About 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide

5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 86653897) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID86653897
Molecular FormulaC25H27F4NO3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
SMILESC#CCC(O)(CC(C)(C)c1ccc(F)cc1C(=O)N[C@@H](C)c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C25H27F4NO3/c1-6-13-24(32,25(27,28)29)15-23(3,4)21-12-9-18(26)14-20(21)22(31)30-16(2)17-7-10-19(33-5)11-8-17/h1,7-12,14,16,32H,13,15H2,2-5H3,(H,30,31)/t16-,24?/m0/s1
InChIKeyFKPOGVDBLDPJEE-FXIRQEPWSA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 76667354
2,4-difluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 28560292
2-bromo-4-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 60739114
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 28560281
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 976730
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
CID 50876855
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
N-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 100795284

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide (CID 86653897) is 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide is C#CCC(O)(CC(C)(C)c1ccc(F)cc1C(=O)N[C@@H](C)c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is FKPOGVDBLDPJEE-FXIRQEPWSA-N. The full InChI is InChI=1S/C25H27F4NO3/c1-6-13-24(32,25(27,28)29)15-23(3,4)21-12-9-18(26)14-20(21)22(31)30-16(2)17-7-10-19(33-5)11-8-17/h1,7-12,14,16,32H,13,15H2,2-5H3,(H,30,31)/t16-,24?/m0/s1.
What are the key properties of 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide?
5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 465.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-hydroxy-2-methyl-4-(trifluoromethyl)hept-6-yn-2-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 86653897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).