4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline

C42H46F6N4O2 — CID 86682424

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncccn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C42H46F6N4O2/c1-40(2)23-32-35(33(24-40)54-25-26-5-11-31(53-3)12-6-26)34(27-13-17-41(44,45)18-14-27)36(37(43)28-7-9-30(10-8-28)42(46,47)48)38(51-32)29-15-21-52(22-16-29)39-49-19-4-20-50-39/h4-12,19-20,27,29,33,37H,13-18,21-25H2,1-3H3
InChIKeyZWAMSDVUBYDSBS-UHFFFAOYSA-N
MW752.84 g/mol
LogP10.87
Rot. Bonds9

About 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline

4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline (PubChem CID 86682424) has the molecular formula C42H46F6N4O2 and a molecular weight of 752.84 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline
PubChem CID86682424
Molecular FormulaC42H46F6N4O2
Molecular Weight752.84 g/mol
Exact Mass752.35
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncccn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C42H46F6N4O2/c1-40(2)23-32-35(33(24-40)54-25-26-5-11-31(53-3)12-6-26)34(27-13-17-41(44,45)18-14-27)36(37(43)28-7-9-30(10-8-28)42(46,47)48)38(51-32)29-15-21-52(22-16-29)39-49-19-4-20-50-39/h4-12,19-20,27,29,33,37H,13-18,21-25H2,1-3H3
InChIKeyZWAMSDVUBYDSBS-UHFFFAOYSA-N
XLogP10.87
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.84
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline (CID 86682424) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncccn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline?
The InChIKey is ZWAMSDVUBYDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F6N4O2/c1-40(2)23-32-35(33(24-40)54-25-26-5-11-31(53-3)12-6-26)34(27-13-17-41(44,45)18-14-27)36(37(43)28-7-9-30(10-8-28)42(46,47)48)38(51-32)29-15-21-52(22-16-29)39-49-19-4-20-50-39/h4-12,19-20,27,29,33,37H,13-18,21-25H2,1-3H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline?
4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline has a molecular weight of 752.84 g/mol, XLogP of 10.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-(1-pyrimidin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).