3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

C28H28Cl3F3N4O2 — CID 52918140

About 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (PubChem CID 52918140) has the molecular formula C28H28Cl3F3N4O2 and a molecular weight of 615.91 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• PubChem CID: 52918140
• Molecular Formula: C28H28Cl3F3N4O2
• Molecular Weight: 615.91 g/mol
• Exact Mass: 614.12
• IUPAC Name: 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• SMILES: CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H28Cl3F3N4O2/c1-17(9-12-36-27(39)25-21(29)15-35-16-22(25)30)38-13-10-19(11-14-38)26(40-24-4-2-3-23(31)37-24)18-5-7-20(8-6-18)28(32,33)34/h2-8,15-17,19,26H,9-14H2,1H3,(H,36,39)
• InChIKey: SEGQUBJRIWCWBZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.91
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The IUPAC name of 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide (CID 52918140) is 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

The InChIKey is SEGQUBJRIWCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3F3N4O2/c1-17(9-12-36-27(39)25-21(29)15-35-16-22(25)30)38-13-10-19(11-14-38)26(40-24-4-2-3-23(31)37-24)18-5-7-20(8-6-18)28(32,33)34/h2-8,15-17,19,26H,9-14H2,1H3,(H,36,39).

What are the key properties of 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide?

3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide has a molecular weight of 615.91 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide is sourced from PubChem (CID 52918140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).