4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane

C₃₀H₃₈ClF₃N₄O — CID 158700851

About 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane

4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane (PubChem CID 158700851) has the molecular formula C₃₀H₃₈ClF₃N₄O and a molecular weight of 563.11 g/mol. Its IUPAC name is 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane.

Molecular Properties

• Compound Name: 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
• PubChem CID: 158700851
• Molecular Formula: C₃₀H₃₈ClF₃N₄O
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.27
• IUPAC Name: 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
• SMILES: C.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCC(Cc4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C29H34ClF3N4O.CH4/c30-24-6-3-21(4-7-24)18-22-9-14-36(15-10-22)13-1-2-28(38)37-16-11-25(12-17-37)35-26-8-5-23(20-34)27(19-26)29(31,32)33;/h3-8,19,22,25,35H,1-2,9-18H2;1H4
• InChIKey: IHNJWPKMSBGODG-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?

The IUPAC name of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane (CID 158700851) is 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane.

What is the SMILES notation for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?

The canonical SMILES for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane is C.N#Cc1ccc(NC2CCN(C(=O)CCCN3CCC(Cc4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?

The InChIKey is IHNJWPKMSBGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O.CH4/c30-24-6-3-21(4-7-24)18-22-9-14-36(15-10-22)13-1-2-28(38)37-16-11-25(12-17-37)35-26-8-5-23(20-34)27(19-26)29(31,32)33;/h3-8,19,22,25,35H,1-2,9-18H2;1H4.

What are the key properties of 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane?

4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane has a molecular weight of 563.11 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane is sourced from PubChem (CID 158700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158700851 — identifiers, structure, computed properties (public domain)

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