2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid

C30H32F3N3O4 — CID 46212578

About 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid (PubChem CID 46212578) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• PubChem CID: 46212578
• Molecular Formula: C30H32F3N3O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C30H32F3N3O4/c31-30(32,33)27-26(40-29(35-27)36-16-14-23(15-17-36)20-4-2-1-3-5-20)28(39)34-24-12-10-22(11-13-24)21-8-6-19(7-9-21)18-25(37)38/h1-5,10-13,19,21,23H,6-9,14-18H2,(H,34,39)(H,37,38)
• InChIKey: KSBXSFBAEAVHCF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid (CID 46212578) is 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

The InChIKey is KSBXSFBAEAVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c31-30(32,33)27-26(40-29(35-27)36-16-14-23(15-17-36)20-4-2-1-3-5-20)28(39)34-24-12-10-22(11-13-24)21-8-6-19(7-9-21)18-25(37)38/h1-5,10-13,19,21,23H,6-9,14-18H2,(H,34,39)(H,37,38).

What are the key properties of 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid has a molecular weight of 555.60 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 46212578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).