4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C32H43F3N6O2 — CID 129186143

About 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186143) has the molecular formula C32H43F3N6O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129186143
• Molecular Formula: C32H43F3N6O2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.34
• IUPAC Name: 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(C)N1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
• InChI: InChI=1S/C32H43F3N6O2/c1-23(2)40-18-16-39(17-19-40)21-24-4-9-29-27(20-24)28(25-5-7-26(8-6-25)43-32(33,34)35)22-41(29)15-3-12-38-30(42)31(36)10-13-37-14-11-31/h4-9,20,22-23,37H,3,10-19,21,36H2,1-2H3,(H,38,42)
• InChIKey: JBHXLGRCIWHLHG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186143) is 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is CC(C)N1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1.

What is the InChIKey of 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is JBHXLGRCIWHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O2/c1-23(2)40-18-16-39(17-19-40)21-24-4-9-29-27(20-24)28(25-5-7-26(8-6-25)43-32(33,34)35)22-41(29)15-3-12-38-30(42)31(36)10-13-37-14-11-31/h4-9,20,22-23,37H,3,10-19,21,36H2,1-2H3,(H,38,42).

What are the key properties of 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 600.73 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).