3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C23H26Cl2F3N3O2 — CID 68971032

About 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 68971032) has the molecular formula C23H26Cl2F3N3O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• PubChem CID: 68971032
• Molecular Formula: C23H26Cl2F3N3O2
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.14
• IUPAC Name: 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• SMILES: CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C23H26Cl2F3N3O2/c1-14(6-9-30-22(33)20-18(24)12-29-13-19(20)25)31-10-7-16(8-11-31)21(32)15-2-4-17(5-3-15)23(26,27)28/h2-5,12-14,16,21,32H,6-11H2,1H3,(H,30,33)
• InChIKey: NEAXVGAOKZXOMY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 68971032) is 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The InChIKey is NEAXVGAOKZXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F3N3O2/c1-14(6-9-30-22(33)20-18(24)12-29-13-19(20)25)31-10-7-16(8-11-31)21(32)15-2-4-17(5-3-15)23(26,27)28/h2-5,12-14,16,21,32H,6-11H2,1H3,(H,30,33).

What are the key properties of 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 68971032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).