N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride

C25H29Cl2F3N4O — CID 66589662

About N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride

N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride (PubChem CID 66589662) has the molecular formula C25H29Cl2F3N4O and a molecular weight of 529.43 g/mol. Its IUPAC name is N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride
• PubChem CID: 66589662
• Molecular Formula: C25H29Cl2F3N4O
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NC1CCNCC1)c1ccc2[nH]c3c(c2c1)CN(Cc1ccc(C(F)(F)F)cc1)CC3
• InChI: InChI=1S/C25H27F3N4O.2ClH/c26-25(27,28)18-4-1-16(2-5-18)14-32-12-9-23-21(15-32)20-13-17(3-6-22(20)31-23)24(33)30-19-7-10-29-11-8-19;;/h1-6,13,19,29,31H,7-12,14-15H2,(H,30,33);2*1H
• InChIKey: DHIIEWQWKRYIFO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 60.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride?

The IUPAC name of N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride (CID 66589662) is N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride.

What is the SMILES notation for N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride?

The canonical SMILES for N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCNCC1)c1ccc2[nH]c3c(c2c1)CN(Cc1ccc(C(F)(F)F)cc1)CC3.

What is the InChIKey of N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride?

The InChIKey is DHIIEWQWKRYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O.2ClH/c26-25(27,28)18-4-1-16(2-5-18)14-32-12-9-23-21(15-32)20-13-17(3-6-22(20)31-23)24(33)30-19-7-10-29-11-8-19;;/h1-6,13,19,29,31H,7-12,14-15H2,(H,30,33);2*1H.

What are the key properties of N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride?

N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride has a molecular weight of 529.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-piperidin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;dihydrochloride is sourced from PubChem (CID 66589662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).