(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

C33H45F5N2O2Si — CID 66761109

About (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol

(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 66761109) has the molecular formula C33H45F5N2O2Si and a molecular weight of 624.81 g/mol. Its IUPAC name is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
• PubChem CID: 66761109
• Molecular Formula: C33H45F5N2O2Si
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.32
• IUPAC Name: (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
• SMILES: CC(C)c1nc2c(c(C3=CCC(F)(F)CC3)c1[C@H](O)c1ccc(C(F)(F)F)cn1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
• InChI: InChI=1S/C33H45F5N2O2Si/c1-19(2)28-27(29(41)22-11-10-21(18-39-22)33(36,37)38)25(20-12-14-32(34,35)15-13-20)26-23(40-28)16-31(6,7)17-24(26)42-43(8,9)30(3,4)5/h10-12,18-19,24,29,41H,13-17H2,1-9H3/t24?,29-/m1/s1
• InChIKey: CQDVWFMEZJXFQQ-HOINCLMKSA-N
• XLogP: 9.94
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The IUPAC name of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol (CID 66761109) is (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol.

What is the SMILES notation for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The canonical SMILES for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is CC(C)c1nc2c(c(C3=CCC(F)(F)CC3)c1[C@H](O)c1ccc(C(F)(F)F)cn1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.

What is the InChIKey of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

The InChIKey is CQDVWFMEZJXFQQ-HOINCLMKSA-N. The full InChI is InChI=1S/C33H45F5N2O2Si/c1-19(2)28-27(29(41)22-11-10-21(18-39-22)33(36,37)38)25(20-12-14-32(34,35)15-13-20)26-23(40-28)16-31(6,7)17-24(26)42-43(8,9)30(3,4)5/h10-12,18-19,24,29,41H,13-17H2,1-9H3/t24?,29-/m1/s1.

What are the key properties of (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol?

(S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol has a molecular weight of 624.81 g/mol, XLogP of 9.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(4,4-difluorocyclohexen-1-yl)-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 66761109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).