[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine

C33H31ClF3N5O — CID 129185858

About [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine

[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine (PubChem CID 129185858) has the molecular formula C33H31ClF3N5O and a molecular weight of 606.09 g/mol. Its IUPAC name is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine.

Molecular Properties

• Compound Name: [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine
• PubChem CID: 129185858
• Molecular Formula: C33H31ClF3N5O
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.22
• IUPAC Name: [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine
• SMILES: NCc1cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)ccn1
• InChI: InChI=1S/C33H31ClF3N5O/c34-31-4-2-1-3-25(31)21-41-15-13-40(14-16-41)20-23-5-10-32-29(17-23)30(22-42(32)27-11-12-39-26(18-27)19-38)24-6-8-28(9-7-24)43-33(35,36)37/h1-12,17-18,22H,13-16,19-21,38H2
• InChIKey: VGSMUHISHXCIGJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 59.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?

The IUPAC name of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine (CID 129185858) is [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine.

What is the SMILES notation for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?

The canonical SMILES for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine is NCc1cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)ccn1.

What is the InChIKey of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?

The InChIKey is VGSMUHISHXCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O/c34-31-4-2-1-3-25(31)21-41-15-13-40(14-16-41)20-23-5-10-32-29(17-23)30(22-42(32)27-11-12-39-26(18-27)19-38)24-6-8-28(9-7-24)43-33(35,36)37/h1-12,17-18,22H,13-16,19-21,38H2.

What are the key properties of [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine?

[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine has a molecular weight of 606.09 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-pyridinyl]methanamine is sourced from PubChem (CID 129185858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).