N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H29F6N5O — CID 162647426

About N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162647426) has the molecular formula C29H29F6N5O and a molecular weight of 577.57 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 162647426
• Molecular Formula: C29H29F6N5O
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn1)C2
• InChI: InChI=1S/C29H29F6N5O/c1-18-3-5-25(39-11-9-38(2)10-12-39)24-17-40(8-7-23(18)24)27(41)37-26-6-4-19(16-36-26)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h3-6,13-16H,7-12,17H2,1-2H3,(H,36,37,41)
• InChIKey: PXRKLCFDKPSWRE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162647426) is N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Nc1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn1)C2.

What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is PXRKLCFDKPSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N5O/c1-18-3-5-25(39-11-9-38(2)10-12-39)24-17-40(8-7-23(18)24)27(41)37-26-6-4-19(16-36-26)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h3-6,13-16H,7-12,17H2,1-2H3,(H,36,37,41).

What are the key properties of N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 577.57 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).