(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one

C₅₄H₅₈F₆N₄O₆ — CID 158855744

About (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one

(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one (PubChem CID 158855744) has the molecular formula C₅₄H₅₈F₆N₄O₆ and a molecular weight of 973.07 g/mol. Its IUPAC name is (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
• PubChem CID: 158855744
• Molecular Formula: C₅₄H₅₈F₆N₄O₆
• Molecular Weight: 973.07 g/mol
• Exact Mass: 972.43
• IUPAC Name: (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
• SMILES: COC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.COC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
• InChI: InChI=1S/2C27H29F3N2O3/c2*1-34-16-20(13-25(33)19-7-10-26(35-2)32-15-19)17-3-5-18(6-4-17)22-11-12-31-24-9-8-21(14-23(22)24)27(28,29)30/h2*7-12,14-15,17-18,20H,3-6,13,16H2,1-2H3/t2*17?,18?,20-/m10/s1
• InChIKey: JAAIZHNONAQIMW-ONXUKSESSA-N
• XLogP: 12.93
• TPSA: 122.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.07
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?

The IUPAC name of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one (CID 158855744) is (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one.

What is the SMILES notation for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?

The canonical SMILES for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one is COC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.COC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.

What is the InChIKey of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?

The InChIKey is JAAIZHNONAQIMW-ONXUKSESSA-N. The full InChI is InChI=1S/2C27H29F3N2O3/c2*1-34-16-20(13-25(33)19-7-10-26(35-2)32-15-19)17-3-5-18(6-4-17)22-11-12-31-24-9-8-21(14-23(22)24)27(28,29)30/h2*7-12,14-15,17-18,20H,3-6,13,16H2,1-2H3/t2*17?,18?,20-/m10/s1.

What are the key properties of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?

(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one has a molecular weight of 973.07 g/mol, XLogP of 12.93, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one is sourced from PubChem (CID 158855744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158855744 — identifiers, structure, computed properties (public domain)

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