N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

C33H39F3N6O — CID 130364465

About N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 130364465) has the molecular formula C33H39F3N6O and a molecular weight of 592.71 g/mol. Its IUPAC name is N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 130364465
• Molecular Formula: C33H39F3N6O
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.31
• IUPAC Name: N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C5CCCCC5)CC4)cc(C(F)(F)F)c3)ccc21
• InChI: InChI=1S/C33H39F3N6O/c1-23-19-42(30-17-37-22-38-18-30)21-26-15-25(7-8-31(23)26)32(43)39-28-14-24(13-27(16-28)33(34,35)36)20-40-9-11-41(12-10-40)29-5-3-2-4-6-29/h7-8,13-18,22-23,29H,2-6,9-12,19-21H2,1H3,(H,39,43)
• InChIKey: NFZXBQXIWXZUDR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 130364465) is N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C5CCCCC5)CC4)cc(C(F)(F)F)c3)ccc21.

What is the InChIKey of N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is NFZXBQXIWXZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O/c1-23-19-42(30-17-37-22-38-18-30)21-26-15-25(7-8-31(23)26)32(43)39-28-14-24(13-27(16-28)33(34,35)36)20-40-9-11-41(12-10-40)29-5-3-2-4-6-29/h7-8,13-18,22-23,29H,2-6,9-12,19-21H2,1H3,(H,39,43).

What are the key properties of N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide?

N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 592.71 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-cyclohexylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 130364465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).