2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide

C38H48Br2F6N4O4 — CID 71656787

About 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide

2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide (PubChem CID 71656787) has the molecular formula C38H48Br2F6N4O4 and a molecular weight of 898.62 g/mol. Its IUPAC name is 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide.

Molecular Properties

• Compound Name: 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide
• PubChem CID: 71656787
• Molecular Formula: C38H48Br2F6N4O4
• Molecular Weight: 898.62 g/mol
• Exact Mass: 896.19
• IUPAC Name: 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide
• SMILES: Br.Br.CC1(C)Cc2nc(C3CCN(c4ncc(OCC(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
• InChI: InChI=1S/C38H46F6N4O4.2BrH/c1-36(2)15-28-31(29(51)16-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-48(14-10-25)35-45-17-27(18-46-35)52-21-22(19-49)20-50;;/h3-6,17-18,22-23,25,29,33,49-51H,7-16,19-21H2,1-2H3;2*1H/t29-,33-;;/m0../s1
• InChIKey: MVHYHXVRZBDQNX-PJUUSIFXSA-N
• XLogP: 8.77
• TPSA: 111.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.62
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide?

The IUPAC name of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide (CID 71656787) is 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide.

What is the SMILES notation for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide?

The canonical SMILES for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide is Br.Br.CC1(C)Cc2nc(C3CCN(c4ncc(OCC(CO)CO)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.

What is the InChIKey of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide?

The InChIKey is MVHYHXVRZBDQNX-PJUUSIFXSA-N. The full InChI is InChI=1S/C38H46F6N4O4.2BrH/c1-36(2)15-28-31(29(51)16-36)30(23-7-11-37(40,41)12-8-23)32(33(39)24-3-5-26(6-4-24)38(42,43)44)34(47-28)25-9-13-48(14-10-25)35-45-17-27(18-46-35)52-21-22(19-49)20-50;;/h3-6,17-18,22-23,25,29,33,49-51H,7-16,19-21H2,1-2H3;2*1H/t29-,33-;;/m0../s1.

What are the key properties of 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide?

2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide has a molecular weight of 898.62 g/mol, XLogP of 8.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]propane-1,3-diol;dihydrobromide is sourced from PubChem (CID 71656787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).