N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

C35H37F3N4O2 — CID 69111324

About N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide

N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (PubChem CID 69111324) has the molecular formula C35H37F3N4O2 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
• PubChem CID: 69111324
• Molecular Formula: C35H37F3N4O2
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.29
• IUPAC Name: N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide
• SMILES: Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN([C@H](C)CCNC(=O)c3ccc(-c4ccncc4)cc3)CC2)n1
• InChI: InChI=1S/C35H37F3N4O2/c1-24-4-3-5-32(41-24)44-33(28-10-12-31(13-11-28)35(36,37)38)29-17-22-42(23-18-29)25(2)14-21-40-34(43)30-8-6-26(7-9-30)27-15-19-39-20-16-27/h3-13,15-16,19-20,25,29,33H,14,17-18,21-23H2,1-2H3,(H,40,43)/t25-,33?/m1/s1
• InChIKey: PCBHEDQKMTWGFJ-NHYGQJMQSA-N
• XLogP: 7.51
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?

The IUPAC name of N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide (CID 69111324) is N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide.

What is the SMILES notation for N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?

The canonical SMILES for N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is Cc1cccc(OC(c2ccc(C(F)(F)F)cc2)C2CCN([C@H](C)CCNC(=O)c3ccc(-c4ccncc4)cc3)CC2)n1.

What is the InChIKey of N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?

The InChIKey is PCBHEDQKMTWGFJ-NHYGQJMQSA-N. The full InChI is InChI=1S/C35H37F3N4O2/c1-24-4-3-5-32(41-24)44-33(28-10-12-31(13-11-28)35(36,37)38)29-17-22-42(23-18-29)25(2)14-21-40-34(43)30-8-6-26(7-9-30)27-15-19-39-20-16-27/h3-13,15-16,19-20,25,29,33H,14,17-18,21-23H2,1-2H3,(H,40,43)/t25-,33?/m1/s1.

What are the key properties of N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide?

N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide has a molecular weight of 602.70 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[4-[(6-methyl-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 69111324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).