2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C43H58F6N4O3Si — CID 86682462

IUPAC2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCO[Si](C)(C)C(C)(C)C)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1
InChIInChI=1S/C43H58F6N4O3Si/c1-40(2,3)57(6,7)56-22-8-21-55-31-25-50-39(51-26-31)53-19-15-29(16-20-53)38-36(37(44)28-9-11-30(12-10-28)43(47,48)49)34(27-13-17-42(45,46)18-14-27)35-32(52-38)23-41(4,5)24-33(35)54/h9-12,25-27,29,33,37,54H,8,13-24H2,1-7H3
InChIKeyIEWIHCACHNZCGB-UHFFFAOYSA-N
MW821.04 g/mol
LogP11.42
Rot. Bonds11

About 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 86682462) has the molecular formula C43H58F6N4O3Si and a molecular weight of 821.04 g/mol. Its IUPAC name is 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID86682462
Molecular FormulaC43H58F6N4O3Si
Molecular Weight821.04 g/mol
Exact Mass820.42
IUPAC Name2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(OCCCO[Si](C)(C)C(C)(C)C)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1
InChIInChI=1S/C43H58F6N4O3Si/c1-40(2,3)57(6,7)56-22-8-21-55-31-25-50-39(51-26-31)53-19-15-29(16-20-53)38-36(37(44)28-9-11-30(12-10-28)43(47,48)49)34(27-13-17-42(45,46)18-14-27)35-32(52-38)23-41(4,5)24-33(35)54/h9-12,25-27,29,33,37,54H,8,13-24H2,1-7H3
InChIKeyIEWIHCACHNZCGB-UHFFFAOYSA-N
XLogP11.42
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 86682462) is 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(OCCCO[Si](C)(C)C(C)(C)C)cn4)CC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2C(O)C1.
What is the InChIKey of 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is IEWIHCACHNZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58F6N4O3Si/c1-40(2,3)57(6,7)56-22-8-21-55-31-25-50-39(51-26-31)53-19-15-29(16-20-53)38-36(37(44)28-9-11-30(12-10-28)43(47,48)49)34(27-13-17-42(45,46)18-14-27)35-32(52-38)23-41(4,5)24-33(35)54/h9-12,25-27,29,33,37,54H,8,13-24H2,1-7H3.
What are the key properties of 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 821.04 g/mol, XLogP of 11.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 86682462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).