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

C120H132F12N8O12 — CID 159996443

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

bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) (PubChem CID 159996443) has the molecular formula C120H132F12N8O12 and a molecular weight of 2106.40 g/mol. Its IUPAC name is bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one).

Molecular Properties

• Compound Name: bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
• PubChem CID: 159996443
• Molecular Formula: C120H132F12N8O12
• Molecular Weight: 2106.40 g/mol
• Exact Mass: 2104.98
• IUPAC Name: bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
• SMILES: COc1ccc(C(=O)C[C@@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1
• InChI: InChI=1S/4C30H33F3N2O3/c4*1-29(17-38-18-29)15-22(13-27(36)21-7-10-28(37-2)35-16-21)19-3-5-20(6-4-19)24-11-12-34-26-9-8-23(14-25(24)26)30(31,32)33/h4*7-12,14,16,19-20,22H,3-6,13,15,17-18H2,1-2H3/t4*19?,20?,22-/m1100/s1
• InChIKey: OHPHFJCLNRBFEG-RHJYIPFVSA-N
• XLogP: 28.99
• TPSA: 245.24 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.40
LogP ≤ 5	28.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) (CID 159996443) is bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one).

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

The canonical SMILES for bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) is COc1ccc(C(=O)C[C@@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.COc1ccc(C(=O)C[C@H](CC2(C)COC2)C2CCC(c3ccnc4ccc(C(F)(F)F)cc34)CC2)cn1.

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

The InChIKey is OHPHFJCLNRBFEG-RHJYIPFVSA-N. The full InChI is InChI=1S/4C30H33F3N2O3/c4*1-29(17-38-18-29)15-22(13-27(36)21-7-10-28(37-2)35-16-21)19-3-5-20(6-4-19)24-11-12-34-26-9-8-23(14-25(24)26)30(31,32)33/h4*7-12,14,16,19-20,22H,3-6,13,15,17-18H2,1-2H3/t4*19?,20?,22-/m1100/s1.

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

bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) has a molecular weight of 2106.40 g/mol, XLogP of 28.99, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one) is sourced from PubChem (CID 159996443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).