2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide

C30H31F3N4O2 — CID 135194029

About 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide

2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 135194029) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 135194029
• Molecular Formula: C30H31F3N4O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CCc1nc2ccn(C)cc-2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C30H31F3N4O2/c1-3-26-28(25-19-36(2)15-14-27(25)35-26)29(38)34-18-20-4-8-23(9-5-20)37-16-12-22(13-17-37)21-6-10-24(11-7-21)39-30(31,32)33/h4-11,14-15,19,22H,3,12-13,16-18H2,1-2H3,(H,34,38)
• InChIKey: UHWIXGNQJVJBIS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide (CID 135194029) is 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide is CCc1nc2ccn(C)cc-2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.

What is the InChIKey of 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is UHWIXGNQJVJBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-3-26-28(25-19-36(2)15-14-27(25)35-26)29(38)34-18-20-4-8-23(9-5-20)37-16-12-22(13-17-37)21-6-10-24(11-7-21)39-30(31,32)33/h4-11,14-15,19,22H,3,12-13,16-18H2,1-2H3,(H,34,38).

What are the key properties of 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide?

2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 135194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).