2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide

C23H29ClF3N3O3 — CID 66741666

About 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 66741666) has the molecular formula C23H29ClF3N3O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
• PubChem CID: 66741666
• Molecular Formula: C23H29ClF3N3O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide
• SMILES: NC(=O)C(O)(C1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C23H29ClF3N3O3/c24-17-5-6-18-19(13-17)33-29-20(18)15-8-11-30(12-9-15)10-7-14-1-3-16(4-2-14)22(32,21(28)31)23(25,26)27/h5-6,13-16,32H,1-4,7-12H2,(H2,28,31)
• InChIKey: YKPRBEOSCRPWNE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The IUPAC name of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 66741666) is 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide.

What is the SMILES notation for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The canonical SMILES for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide is NC(=O)C(O)(C1CCC(CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1)C(F)(F)F.

What is the InChIKey of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?

The InChIKey is YKPRBEOSCRPWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O3/c24-17-5-6-18-19(13-17)33-29-20(18)15-8-11-30(12-9-15)10-7-14-1-3-16(4-2-14)22(32,21(28)31)23(25,26)27/h5-6,13-16,32H,1-4,7-12H2,(H2,28,31).

What are the key properties of 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide?

2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 487.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 66741666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).