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

C112H124F12N8O12 — CID 158631045

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

bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) (PubChem CID 158631045) has the molecular formula C112H124F12N8O12 and a molecular weight of 2002.24 g/mol. Its IUPAC name is bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one).

Molecular Properties

• Compound Name: bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
• PubChem CID: 158631045
• Molecular Formula: C112H124F12N8O12
• Molecular Weight: 2002.24 g/mol
• Exact Mass: 2000.91
• IUPAC Name: bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
• SMILES: CCOC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CCOC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CCOC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CCOC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
• InChI: InChI=1S/4C28H31F3N2O3/c4*1-3-36-17-21(14-26(34)20-8-11-27(35-2)33-16-20)18-4-6-19(7-5-18)23-12-13-32-25-10-9-22(15-24(23)25)28(29,30)31/h4*8-13,15-16,18-19,21H,3-7,14,17H2,1-2H3/t4*18?,19?,21-/m1100/s1
• InChIKey: HZESICOOXSESLI-NFYPDKKXSA-N
• XLogP: 27.43
• TPSA: 245.24 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.24
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) (CID 158631045) is bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one).

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

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

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

The InChIKey is HZESICOOXSESLI-NFYPDKKXSA-N. The full InChI is InChI=1S/4C28H31F3N2O3/c4*1-3-36-17-21(14-26(34)20-8-11-27(35-2)33-16-20)18-4-6-19(7-5-18)23-12-13-32-25-10-9-22(15-24(23)25)28(29,30)31/h4*8-13,15-16,18-19,21H,3-7,14,17H2,1-2H3/t4*18?,19?,21-/m1100/s1.

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

bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) has a molecular weight of 2002.24 g/mol, XLogP of 27.43, 36 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3R)-4-ethoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) is sourced from PubChem (CID 158631045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).