(E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)

C82H100F12N8O10 — CID 71657068

About (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)

(E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol) (PubChem CID 71657068) has the molecular formula C82H100F12N8O10 and a molecular weight of 1585.72 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)
• PubChem CID: 71657068
• Molecular Formula: C82H100F12N8O10
• Molecular Weight: 1585.72 g/mol
• Exact Mass: 1584.74
• IUPAC Name: (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)
• SMILES: CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C39H48F6N4O3.C4H4O4/c2*1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51;5-3(6)1-2-4(7)8/h2*5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*29-,33-;/m00./s1
• InChIKey: IGOOXNGLPQVVSY-IORRWBBYSA-N
• XLogP: 18.06
• TPSA: 257.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.72
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)?

The IUPAC name of (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol) (CID 71657068) is (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol).

What is the SMILES notation for (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)?

The canonical SMILES for (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol) is CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)?

The InChIKey is IGOOXNGLPQVVSY-IORRWBBYSA-N. The full InChI is InChI=1S/2C39H48F6N4O3.C4H4O4/c2*1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51;5-3(6)1-2-4(7)8/h2*5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*29-,33-;/m00./s1.

What are the key properties of (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol)?

(E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol) has a molecular weight of 1585.72 g/mol, XLogP of 18.06, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis((5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol) is sourced from PubChem (CID 71657068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).