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

C46H54F6N4O3 — CID 86682439

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COC(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H54F6N4O3/c1-28(2)58-27-30-24-53-43(54-25-30)56-20-16-33(17-21-56)42-40(41(47)32-8-10-34(11-9-32)46(50,51)52)38(31-14-18-45(48,49)19-15-31)39-36(55-42)22-44(3,4)23-37(39)59-26-29-6-12-35(57-5)13-7-29/h6-13,24-25,28,31,33,37,41H,14-23,26-27H2,1-5H3
InChIKeyDOHOKWYKRKMSIO-UHFFFAOYSA-N
MW824.95 g/mol
LogP11.79
Rot. Bonds12

About 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (PubChem CID 86682439) has the molecular formula C46H54F6N4O3 and a molecular weight of 824.95 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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
PubChem CID86682439
Molecular FormulaC46H54F6N4O3
Molecular Weight824.95 g/mol
Exact Mass824.41
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COC(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H54F6N4O3/c1-28(2)58-27-30-24-53-43(54-25-30)56-20-16-33(17-21-56)42-40(41(47)32-8-10-34(11-9-32)46(50,51)52)38(31-14-18-45(48,49)19-15-31)39-36(55-42)22-44(3,4)23-37(39)59-26-29-6-12-35(57-5)13-7-29/h6-13,24-25,28,31,33,37,41H,14-23,26-27H2,1-5H3
InChIKeyDOHOKWYKRKMSIO-UHFFFAOYSA-N
XLogP11.79
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (CID 86682439) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COC(C)C)cn5)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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline?
The InChIKey is DOHOKWYKRKMSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F6N4O3/c1-28(2)58-27-30-24-53-43(54-25-30)56-20-16-33(17-21-56)42-40(41(47)32-8-10-34(11-9-32)46(50,51)52)38(31-14-18-45(48,49)19-15-31)39-36(55-42)22-44(3,4)23-37(39)59-26-29-6-12-35(57-5)13-7-29/h6-13,24-25,28,31,33,37,41H,14-23,26-27H2,1-5H3.
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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline has a molecular weight of 824.95 g/mol, XLogP of 11.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-[5-(propan-2-yloxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).