[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide

C30H40FN3O4 — CID 143180174

IUPAC[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide
SMILESCC1(C)CC(c2ccc(O)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c2)=NO1.CCCCCNC=O
InChIInChI=1S/C24H27FN2O3.C6H13NO/c1-24(2)15-21(26-30-24)18-5-8-22(28)20(14-18)23(29)27-11-9-17(10-12-27)13-16-3-6-19(25)7-4-16;1-2-3-4-5-7-6-8/h3-8,14,17,28H,9-13,15H2,1-2H3;6H,2-5H2,1H3,(H,7,8)
InChIKeyWARPKXXSIXXZML-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.45
Rot. Bonds9

About [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide

[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide (PubChem CID 143180174) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide.

Molecular Properties

Compound Name[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide
PubChem CID143180174
Molecular FormulaC30H40FN3O4
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC Name[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide
SMILESCC1(C)CC(c2ccc(O)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c2)=NO1.CCCCCNC=O
InChIInChI=1S/C24H27FN2O3.C6H13NO/c1-24(2)15-21(26-30-24)18-5-8-22(28)20(14-18)23(29)27-11-9-17(10-12-27)13-16-3-6-19(25)7-4-16;1-2-3-4-5-7-6-8/h3-8,14,17,28H,9-13,15H2,1-2H3;6H,2-5H2,1H3,(H,7,8)
InChIKeyWARPKXXSIXXZML-UHFFFAOYSA-N
XLogP5.45
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 11596612
(4-benzylpiperidin-1-yl)-(2,5-dihydroxyphenyl)methanone
CID 166451739
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11669808
(5-fluoro-2-hydroxyphenyl)-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 166230592
(E)-3-[4-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methylidenepent-3-enamide;ethane
CID 142871656
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
CID 143180178
ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 142907562
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-cyclohexyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11598301
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434
4-fluoro-N-[1-(2-hydroxy-5-methylbenzoyl)piperidin-4-yl]benzamide
CID 32507439
(5R)-3-(4-fluorophenyl)-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
CID 100815886

Frequently Asked Questions

What is the IUPAC name of [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide?
The IUPAC name of [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide (CID 143180174) is [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide.
What is the SMILES notation for [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide?
The canonical SMILES for [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide is CC1(C)CC(c2ccc(O)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c2)=NO1.CCCCCNC=O.
What is the InChIKey of [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide?
The InChIKey is WARPKXXSIXXZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3.C6H13NO/c1-24(2)15-21(26-30-24)18-5-8-22(28)20(14-18)23(29)27-11-9-17(10-12-27)13-16-3-6-19(25)7-4-16;1-2-3-4-5-7-6-8/h3-8,14,17,28H,9-13,15H2,1-2H3;6H,2-5H2,1H3,(H,7,8).
What are the key properties of [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide?
[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide has a molecular weight of 525.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide is sourced from PubChem (CID 143180174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).