N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide

C31H37ClF3N7O3S — CID 169172427

About N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide

N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide (PubChem CID 169172427) has the molecular formula C31H37ClF3N7O3S and a molecular weight of 680.20 g/mol. Its IUPAC name is N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
• PubChem CID: 169172427
• Molecular Formula: C31H37ClF3N7O3S
• Molecular Weight: 680.20 g/mol
• Exact Mass: 679.23
• IUPAC Name: N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cccc(CNCCCN2CCNCC2)c1
• InChI: InChI=1S/C31H37ClF3N7O3S/c32-28-20-25(31(33,34)35)21-29(39-28)41-15-17-42(18-16-41)46(44,45)27-7-5-26(6-8-27)38-30(43)24-4-1-3-23(19-24)22-37-9-2-12-40-13-10-36-11-14-40/h1,3-8,19-21,36-37H,2,9-18,22H2,(H,38,43)
• InChIKey: LPGIJPORSOYNBM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 109.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.20
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide?

The IUPAC name of N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide (CID 169172427) is N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide.

What is the SMILES notation for N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide?

The canonical SMILES for N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cccc(CNCCCN2CCNCC2)c1.

What is the InChIKey of N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide?

The InChIKey is LPGIJPORSOYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N7O3S/c32-28-20-25(31(33,34)35)21-29(39-28)41-15-17-42(18-16-41)46(44,45)27-7-5-26(6-8-27)38-30(43)24-4-1-3-23(19-24)22-37-9-2-12-40-13-10-36-11-14-40/h1,3-8,19-21,36-37H,2,9-18,22H2,(H,38,43).

What are the key properties of N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide?

N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide has a molecular weight of 680.20 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide is sourced from PubChem (CID 169172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).