(S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C24H19ClF6N4O2 — CID 138805908

About (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138805908) has the molecular formula C24H19ClF6N4O2 and a molecular weight of 544.88 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• PubChem CID: 138805908
• Molecular Formula: C24H19ClF6N4O2
• Molecular Weight: 544.88 g/mol
• Exact Mass: 544.11
• IUPAC Name: (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• SMILES: COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CCC(F)(F)F
• InChI: InChI=1S/C24H19ClF6N4O2/c1-35-12-32-11-19(35)23(36,14-6-8-33-18(10-14)24(29,30)31)13-3-4-17-16(9-13)20(25)15(21(34-17)37-2)5-7-22(26,27)28/h3-4,6,8-12,36H,5,7H2,1-2H3/t23-/m0/s1
• InChIKey: YXEPGQKMNYBRML-QHCPKHFHSA-N
• XLogP: 5.82
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.88
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The IUPAC name of (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138805908) is (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The canonical SMILES for (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CCC(F)(F)F.

What is the InChIKey of (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The InChIKey is YXEPGQKMNYBRML-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClF6N4O2/c1-35-12-32-11-19(35)23(36,14-6-8-33-18(10-14)24(29,30)31)13-3-4-17-16(9-13)20(25)15(21(34-17)37-2)5-7-22(26,27)28/h3-4,6,8-12,36H,5,7H2,1-2H3/t23-/m0/s1.

What are the key properties of (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

(S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 544.88 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-chloro-2-methoxy-3-(3,3,3-trifluoropropyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138805908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).