[2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C30H28ClF3N6O2 — CID 69435364

About [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 69435364) has the molecular formula C30H28ClF3N6O2 and a molecular weight of 597.04 g/mol. Its IUPAC name is [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 69435364
• Molecular Formula: C30H28ClF3N6O2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.19
• IUPAC Name: [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cnc(-c3cc(Oc4ccc5c(c4)CN(c4ccc(Cl)c(C(F)(F)F)c4)CC5)ccn3)[nH]2)CC1
• InChI: InChI=1S/C30H28ClF3N6O2/c1-38-10-12-39(13-11-38)29(41)27-17-36-28(37-27)26-16-23(6-8-35-26)42-22-4-2-19-7-9-40(18-20(19)14-22)21-3-5-25(31)24(15-21)30(32,33)34/h2-6,8,14-17H,7,9-13,18H2,1H3,(H,36,37)
• InChIKey: WXSDZULPVYWJRR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 69435364) is [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc(-c3cc(Oc4ccc5c(c4)CN(c4ccc(Cl)c(C(F)(F)F)c4)CC5)ccn3)[nH]2)CC1.

What is the InChIKey of [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is WXSDZULPVYWJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O2/c1-38-10-12-39(13-11-38)29(41)27-17-36-28(37-27)26-16-23(6-8-35-26)42-22-4-2-19-7-9-40(18-20(19)14-22)21-3-5-25(31)24(15-21)30(32,33)34/h2-6,8,14-17H,7,9-13,18H2,1H3,(H,36,37).

What are the key properties of [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?

[2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 597.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-pyridinyl]-1H-imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 69435364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).