3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine

C29H32F3N5O — CID 171543843

About 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine

3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine (PubChem CID 171543843) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine
• PubChem CID: 171543843
• Molecular Formula: C29H32F3N5O
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.26
• IUPAC Name: 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine
• SMILES: CNc1ccc(N(C)C)cc1.O=CN1CCCC(c2nc(-c3cccc(C(F)(F)F)c3)c3ccccn23)C1
• InChI: InChI=1S/C20H18F3N3O.C9H14N2/c21-20(22,23)16-7-3-5-14(11-16)18-17-8-1-2-10-26(17)19(24-18)15-6-4-9-25(12-15)13-27;1-10-8-4-6-9(7-5-8)11(2)3/h1-3,5,7-8,10-11,13,15H,4,6,9,12H2;4-7,10H,1-3H3
• InChIKey: DSDRZDAONIVEFO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine (CID 171543843) is 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine.

What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine is CNc1ccc(N(C)C)cc1.O=CN1CCCC(c2nc(-c3cccc(C(F)(F)F)c3)c3ccccn23)C1.

What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

The InChIKey is DSDRZDAONIVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O.C9H14N2/c21-20(22,23)16-7-3-5-14(11-16)18-17-8-1-2-10-26(17)19(24-18)15-6-4-9-25(12-15)13-27;1-10-8-4-6-9(7-5-8)11(2)3/h1-3,5,7-8,10-11,13,15H,4,6,9,12H2;4-7,10H,1-3H3.

What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine?

3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine has a molecular weight of 523.60 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]piperidine-1-carbaldehyde;1-N,4-N,4-N-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 171543843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).