N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide

C33H34F3N3O4 — CID 162589685

About N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide

N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide (PubChem CID 162589685) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
• PubChem CID: 162589685
• Molecular Formula: C33H34F3N3O4
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
• SMILES: O=C(NC1CCC(C(=O)C2=CCCC=C2)CC1)c1nc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2o1
• InChI: InChI=1S/C33H34F3N3O4/c34-33(35,36)23-8-12-25(13-9-23)39-18-16-26(17-19-39)42-27-14-15-28-29(20-27)43-32(38-28)31(41)37-24-10-6-22(7-11-24)30(40)21-4-2-1-3-5-21/h2,4-5,8-9,12-15,20,22,24,26H,1,3,6-7,10-11,16-19H2,(H,37,41)
• InChIKey: KHGGMGIOROWOJN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?

The IUPAC name of N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide (CID 162589685) is N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide.

What is the SMILES notation for N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?

The canonical SMILES for N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide is O=C(NC1CCC(C(=O)C2=CCCC=C2)CC1)c1nc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2o1.

What is the InChIKey of N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?

The InChIKey is KHGGMGIOROWOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O4/c34-33(35,36)23-8-12-25(13-9-23)39-18-16-26(17-19-39)42-27-14-15-28-29(20-27)43-32(38-28)31(41)37-24-10-6-22(7-11-24)30(40)21-4-2-1-3-5-21/h2,4-5,8-9,12-15,20,22,24,26H,1,3,6-7,10-11,16-19H2,(H,37,41).

What are the key properties of N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?

N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide has a molecular weight of 593.65 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 162589685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).