(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C28H26ClF6N5O2 — CID 138805783

About (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 138805783) has the molecular formula C28H26ClF6N5O2 and a molecular weight of 613.99 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• PubChem CID: 138805783
• Molecular Formula: C28H26ClF6N5O2
• Molecular Weight: 613.99 g/mol
• Exact Mass: 613.17
• IUPAC Name: (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]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)c1CN1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H26ClF6N5O2/c1-39-15-36-13-23(39)26(41,18-5-8-37-22(12-18)28(33,34)35)17-3-4-21-19(11-17)24(29)20(25(38-21)42-2)14-40-9-6-16(7-10-40)27(30,31)32/h3-5,8,11-13,15-16,41H,6-7,9-10,14H2,1-2H3/t26-/m0/s1
• InChIKey: WKRSIIXAADWVGJ-SANMLTNESA-N
• XLogP: 6.10
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 138805783) is (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]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)c1CN1CCC(C(F)(F)F)CC1.

What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The InChIKey is WKRSIIXAADWVGJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H26ClF6N5O2/c1-39-15-36-13-23(39)26(41,18-5-8-37-22(12-18)28(33,34)35)17-3-4-21-19(11-17)24(29)20(25(38-21)42-2)14-40-9-6-16(7-10-40)27(30,31)32/h3-5,8,11-13,15-16,41H,6-7,9-10,14H2,1-2H3/t26-/m0/s1.

What are the key properties of (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 613.99 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 138805783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).