N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine

C29H34F6N4O — CID 167202836

About N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine

N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine (PubChem CID 167202836) has the molecular formula C29H34F6N4O and a molecular weight of 568.61 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine.

Molecular Properties

• Compound Name: N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine
• PubChem CID: 167202836
• Molecular Formula: C29H34F6N4O
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.26
• IUPAC Name: N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CCN(CCCF)CC3)cc2OC(F)F)N1CC(F)(F)F
• InChI: InChI=1S/C29H34F6N4O/c1-18-15-23-21-5-2-3-6-24(21)37-26(23)27(39(18)17-29(33,34)35)22-8-7-20(16-25(22)40-28(31)32)36-19-9-13-38(14-10-19)12-4-11-30/h2-3,5-8,16,18-19,27-28,36-37H,4,9-15,17H2,1H3/t18-,27-/m1/s1
• InChIKey: BDNQAKFFYZENNF-DNOBIOAJSA-N
• XLogP: 6.90
• TPSA: 43.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine?

The IUPAC name of N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine (CID 167202836) is N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine.

What is the SMILES notation for N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine?

The canonical SMILES for N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CCN(CCCF)CC3)cc2OC(F)F)N1CC(F)(F)F.

What is the InChIKey of N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine?

The InChIKey is BDNQAKFFYZENNF-DNOBIOAJSA-N. The full InChI is InChI=1S/C29H34F6N4O/c1-18-15-23-21-5-2-3-6-24(21)37-26(23)27(39(18)17-29(33,34)35)22-8-7-20(16-25(22)40-28(31)32)36-19-9-13-38(14-10-19)12-4-11-30/h2-3,5-8,16,18-19,27-28,36-37H,4,9-15,17H2,1H3/t18-,27-/m1/s1.

What are the key properties of N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine?

N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine has a molecular weight of 568.61 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethoxy)-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)piperidin-4-amine is sourced from PubChem (CID 167202836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).