N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide

C37H32F3N3O3 — CID 58428470

IUPACN-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide
SMILESCc1ccccc1NC(=O)c1cccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)c1
InChIInChI=1S/C37H32F3N3O3/c1-24-8-5-6-13-31(24)41-35(45)30-12-7-11-29(23-30)27-16-14-25(15-17-27)22-32(44)33-34(37(38,39)40)42-36(46-33)43-20-18-28(19-21-43)26-9-3-2-4-10-26/h2-17,23,28H,18-22H2,1H3,(H,41,45)
InChIKeyAIQASKDGVUJXFF-UHFFFAOYSA-N
MW623.68 g/mol
LogP8.73
Rot. Bonds8

About N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide

N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide (PubChem CID 58428470) has the molecular formula C37H32F3N3O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide
PubChem CID58428470
Molecular FormulaC37H32F3N3O3
Molecular Weight623.68 g/mol
Exact Mass623.24
IUPAC NameN-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide
SMILESCc1ccccc1NC(=O)c1cccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)c1
InChIInChI=1S/C37H32F3N3O3/c1-24-8-5-6-13-31(24)41-35(45)30-12-7-11-29(23-30)27-16-14-25(15-17-27)22-32(44)33-34(37(38,39)40)42-36(46-33)43-20-18-28(19-21-43)26-9-3-2-4-10-26/h2-17,23,28H,18-22H2,1H3,(H,41,45)
InChIKeyAIQASKDGVUJXFF-UHFFFAOYSA-N
XLogP8.73
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide?
The IUPAC name of N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide (CID 58428470) is N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide?
The canonical SMILES for N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide is Cc1ccccc1NC(=O)c1cccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)c1.
What is the InChIKey of N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide?
The InChIKey is AIQASKDGVUJXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N3O3/c1-24-8-5-6-13-31(24)41-35(45)30-12-7-11-29(23-30)27-16-14-25(15-17-27)22-32(44)33-34(37(38,39)40)42-36(46-33)43-20-18-28(19-21-43)26-9-3-2-4-10-26/h2-17,23,28H,18-22H2,1H3,(H,41,45).
What are the key properties of N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide?
N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide has a molecular weight of 623.68 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 58428470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).