1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

C₃₁H₃₂F₂N₄O₂ — CID 162668715

About 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide

1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (PubChem CID 162668715) has the molecular formula C₃₁H₃₂F₂N₄O₂ and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
• PubChem CID: 162668715
• Molecular Formula: C₃₁H₃₂F₂N₄O₂
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide
• SMILES: O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1C(F)F
• InChI: InChI=1S/C31H32F2N4O2/c32-31(33)37-27-9-2-1-5-23(27)19-28(37)30(38)35-26-8-3-6-22-7-4-18-36(29(22)26)20-21-10-12-24(13-11-21)39-25-14-16-34-17-15-25/h1-3,5-6,8-13,19,25,31,34H,4,7,14-18,20H2,(H,35,38)
• InChIKey: FKBJIMLNZJVUIK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 58.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?

The IUPAC name of 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide (CID 162668715) is 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide.

What is the SMILES notation for 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?

The canonical SMILES for 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1cc2ccccc2n1C(F)F.

What is the InChIKey of 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?

The InChIKey is FKBJIMLNZJVUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c32-31(33)37-27-9-2-1-5-23(27)19-28(37)30(38)35-26-8-3-6-22-7-4-18-36(29(22)26)20-21-10-12-24(13-11-21)39-25-14-16-34-17-15-25/h1-3,5-6,8-13,19,25,31,34H,4,7,14-18,20H2,(H,35,38).

What are the key properties of 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide?

1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]indole-2-carboxamide is sourced from PubChem (CID 162668715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162668715 — identifiers, structure, computed properties (public domain)

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