3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C28H24ClF3N4O4 — CID 163363826

About 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 163363826) has the molecular formula C28H24ClF3N4O4 and a molecular weight of 572.97 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 163363826
• Molecular Formula: C28H24ClF3N4O4
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.14
• IUPAC Name: 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2ccc(C(F)(F)F)cc2Cl)C3)cc2nnn(C)c12
• InChI: InChI=1S/C28H24ClF3N4O4/c1-35-26-23(33-34-35)10-16(11-24(26)40-2)21(13-25(37)38)19-5-3-4-15-14-36(9-8-18(15)19)27(39)20-7-6-17(12-22(20)29)28(30,31)32/h3-7,10-12,21H,8-9,13-14H2,1-2H3,(H,37,38)
• InChIKey: JFKRUKWCHVJPNF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 163363826) is 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2cccc3c2CCN(C(=O)c2ccc(C(F)(F)F)cc2Cl)C3)cc2nnn(C)c12.

What is the InChIKey of 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is JFKRUKWCHVJPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4/c1-35-26-23(33-34-35)10-16(11-24(26)40-2)21(13-25(37)38)19-5-3-4-15-14-36(9-8-18(15)19)27(39)20-7-6-17(12-22(20)29)28(30,31)32/h3-7,10-12,21H,8-9,13-14H2,1-2H3,(H,37,38).

What are the key properties of 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 572.97 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-chloro-4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 163363826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).