N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C31H34F3N3O3 — CID 58428722

IUPACN-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(=O)CC1CCC(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H34F3N3O3/c1-20(38)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)35-29(39)27-28(31(32,33)34)36-30(40-27)37-17-15-25(16-18-37)22-5-3-2-4-6-22/h2-6,11-14,21,23,25H,7-10,15-19H2,1H3,(H,35,39)
InChIKeyOQNZTCWTENWQMU-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.58
Rot. Bonds7

About N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428722) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID58428722
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC NameN-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(=O)CC1CCC(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H34F3N3O3/c1-20(38)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)35-29(39)27-28(31(32,33)34)36-30(40-27)37-17-15-25(16-18-37)22-5-3-2-4-6-22/h2-6,11-14,21,23,25H,7-10,15-19H2,1H3,(H,35,39)
InChIKeyOQNZTCWTENWQMU-UHFFFAOYSA-N
XLogP7.58
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428722) is N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC(=O)CC1CCC(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is OQNZTCWTENWQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O3/c1-20(38)19-21-7-9-23(10-8-21)24-11-13-26(14-12-24)35-29(39)27-28(31(32,33)34)36-30(40-27)37-17-15-25(16-18-37)22-5-3-2-4-6-22/h2-6,11-14,21,23,25H,7-10,15-19H2,1H3,(H,35,39).
What are the key properties of N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-oxopropyl)cyclohexyl]phenyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).