N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide

C28H32F3N3O2 — CID 24718147

IUPACN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3N3O2/c1-20(2)15-18-34(26(35)22-11-13-23(14-12-22)28(29,30)31)19-24-25(21-9-5-3-6-10-21)32-36-27(24)33-16-7-4-8-17-33/h3,5-6,9-14,20H,4,7-8,15-19H2,1-2H3
InChIKeyLWUMUVJUGAVBLR-UHFFFAOYSA-N
MW499.58 g/mol
LogP7.04
Rot. Bonds8

About N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide

N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 24718147) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID24718147
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC NameN-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H32F3N3O2/c1-20(2)15-18-34(26(35)22-11-13-23(14-12-22)28(29,30)31)19-24-25(21-9-5-3-6-10-21)32-36-27(24)33-16-7-4-8-17-33/h3,5-6,9-14,20H,4,7-8,15-19H2,1-2H3
InChIKeyLWUMUVJUGAVBLR-UHFFFAOYSA-N
XLogP7.04
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide (CID 24718147) is N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide is CC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is LWUMUVJUGAVBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-20(2)15-18-34(26(35)22-11-13-23(14-12-22)28(29,30)31)19-24-25(21-9-5-3-6-10-21)32-36-27(24)33-16-7-4-8-17-33/h3,5-6,9-14,20H,4,7-8,15-19H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide?
N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 499.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 24718147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).