N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C27H29F3N4O — CID 25294988

About N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25294988) has the molecular formula C27H29F3N4O and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 25294988
• Molecular Formula: C27H29F3N4O
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.23
• IUPAC Name: N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cccc(N2CCC(NCCCc3ccncc3)CC2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N4O/c28-27(29,30)22-6-1-5-21(18-22)26(35)33-24-7-2-8-25(19-24)34-16-11-23(12-17-34)32-13-3-4-20-9-14-31-15-10-20/h1-2,5-10,14-15,18-19,23,32H,3-4,11-13,16-17H2,(H,33,35)
• InChIKey: BSSOZLKXGAAQEH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 25294988) is N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(N2CCC(NCCCc3ccncc3)CC2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is BSSOZLKXGAAQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O/c28-27(29,30)22-6-1-5-21(18-22)26(35)33-24-7-2-8-25(19-24)34-16-11-23(12-17-34)32-13-3-4-20-9-14-31-15-10-20/h1-2,5-10,14-15,18-19,23,32H,3-4,11-13,16-17H2,(H,33,35).

What are the key properties of N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 482.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25294988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).