4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane

C26H35ClF3N5O — CID 158663589

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane

4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane (PubChem CID 158663589) has the molecular formula C26H35ClF3N5O and a molecular weight of 526.05 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane.

Molecular Properties

• Compound Name: 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane
• PubChem CID: 158663589
• Molecular Formula: C26H35ClF3N5O
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.25
• IUPAC Name: 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane
• SMILES: C.O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C25H31ClF3N5O.CH4/c26-20-3-1-4-22(17-20)33-15-13-32(14-16-33)10-2-5-24(35)31-21-8-11-34(12-9-21)23-7-6-19(18-30-23)25(27,28)29;/h1,3-4,6-7,17-18,21H,2,5,8-16H2,(H,31,35);1H4
• InChIKey: IDBHRKPNPCXFLL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane?

The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane (CID 158663589) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane.

What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane?

The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane is C.O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane?

The InChIKey is IDBHRKPNPCXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N5O.CH4/c26-20-3-1-4-22(17-20)33-15-13-32(14-16-33)10-2-5-24(35)31-21-8-11-34(12-9-21)23-7-6-19(18-30-23)25(27,28)29;/h1,3-4,6-7,17-18,21H,2,5,8-16H2,(H,31,35);1H4.

What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane?

4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane has a molecular weight of 526.05 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane is sourced from PubChem (CID 158663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).