3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C26H28F3N7O2 — CID 28503168

About 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 28503168) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 28503168
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H28F3N7O2/c1-17-6-7-22-18(14-17)15-21(25(37)30-22)23(24-31-32-33-36(24)12-13-38-2)35-10-8-34(9-11-35)20-5-3-4-19(16-20)26(27,28)29/h3-7,14-16,23H,8-13H2,1-2H3,(H,30,37)/t23-/m0/s1
• InChIKey: IQNZRJCSGWFICG-QHCPKHFHSA-N
• XLogP: 3.40
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 28503168) is 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is IQNZRJCSGWFICG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-17-6-7-22-18(14-17)15-21(25(37)30-22)23(24-31-32-33-36(24)12-13-38-2)35-10-8-34(9-11-35)20-5-3-4-19(16-20)26(27,28)29/h3-7,14-16,23H,8-13H2,1-2H3,(H,30,37)/t23-/m0/s1.

What are the key properties of 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 527.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28503168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).