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

C47H56F6N4O3 — CID 86682441

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COCC(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C47H56F6N4O3/c1-29(2)26-59-27-31-24-54-44(55-25-31)57-20-16-34(17-21-57)43-41(42(48)33-8-10-35(11-9-33)47(51,52)53)39(32-14-18-46(49,50)19-15-32)40-37(56-43)22-45(3,4)23-38(40)60-28-30-6-12-36(58-5)13-7-30/h6-13,24-25,29,32,34,38,42H,14-23,26-28H2,1-5H3
InChIKeyJQCSLBIKFDQKFM-UHFFFAOYSA-N
MW838.98 g/mol
LogP12.04
Rot. Bonds13

About 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (PubChem CID 86682441) has the molecular formula C47H56F6N4O3 and a molecular weight of 838.98 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-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
PubChem CID86682441
Molecular FormulaC47H56F6N4O3
Molecular Weight838.98 g/mol
Exact Mass838.43
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COCC(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C47H56F6N4O3/c1-29(2)26-59-27-31-24-54-44(55-25-31)57-20-16-34(17-21-57)43-41(42(48)33-8-10-35(11-9-33)47(51,52)53)39(32-14-18-46(49,50)19-15-32)40-37(56-43)22-45(3,4)23-38(40)60-28-30-6-12-36(58-5)13-7-30/h6-13,24-25,29,32,34,38,42H,14-23,26-28H2,1-5H3
InChIKeyJQCSLBIKFDQKFM-UHFFFAOYSA-N
XLogP12.04
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.98
LogP ≤ 512.04
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-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (CID 86682441) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(COCC(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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline?
The InChIKey is JQCSLBIKFDQKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F6N4O3/c1-29(2)26-59-27-31-24-54-44(55-25-31)57-20-16-34(17-21-57)43-41(42(48)33-8-10-35(11-9-33)47(51,52)53)39(32-14-18-46(49,50)19-15-32)40-37(56-43)22-45(3,4)23-38(40)60-28-30-6-12-36(58-5)13-7-30/h6-13,24-25,29,32,34,38,42H,14-23,26-28H2,1-5H3.
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-(2-methylpropoxymethyl)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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline has a molecular weight of 838.98 g/mol, XLogP of 12.04, 13 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-(2-methylpropoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).