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

C48H54F6N4O2 — CID 86682430

IUPAC2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C6=CCCCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C48H54F6N4O2/c1-46(2)25-38-41(39(26-46)60-29-30-9-15-37(59-3)16-10-30)40(32-17-21-47(50,51)22-18-32)42(43(49)33-11-13-36(14-12-33)48(52,53)54)44(57-38)34-19-23-58(24-20-34)45-55-27-35(28-56-45)31-7-5-4-6-8-31/h7,9-16,27-28,32,34,39,43H,4-6,8,17-26,29H2,1-3H3
InChIKeyJLROQRNYXOHRHE-UHFFFAOYSA-N
MW832.97 g/mol
LogP12.82
Rot. Bonds10

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

2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (PubChem CID 86682430) has the molecular formula C48H54F6N4O2 and a molecular weight of 832.97 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
PubChem CID86682430
Molecular FormulaC48H54F6N4O2
Molecular Weight832.97 g/mol
Exact Mass832.42
IUPAC Name2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C6=CCCCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C48H54F6N4O2/c1-46(2)25-38-41(39(26-46)60-29-30-9-15-37(59-3)16-10-30)40(32-17-21-47(50,51)22-18-32)42(43(49)33-11-13-36(14-12-33)48(52,53)54)44(57-38)34-19-23-58(24-20-34)45-55-27-35(28-56-45)31-7-5-4-6-8-31/h7,9-16,27-28,32,34,39,43H,4-6,8,17-26,29H2,1-3H3
InChIKeyJLROQRNYXOHRHE-UHFFFAOYSA-N
XLogP12.82
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The IUPAC name of 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (CID 86682430) is 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.
What is the SMILES notation for 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The canonical SMILES for 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C6=CCCCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1.
What is the InChIKey of 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The InChIKey is JLROQRNYXOHRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F6N4O2/c1-46(2)25-38-41(39(26-46)60-29-30-9-15-37(59-3)16-10-30)40(32-17-21-47(50,51)22-18-32)42(43(49)33-11-13-36(14-12-33)48(52,53)54)44(57-38)34-19-23-58(24-20-34)45-55-27-35(28-56-45)31-7-5-4-6-8-31/h7,9-16,27-28,32,34,39,43H,4-6,8,17-26,29H2,1-3H3.
What are the key properties of 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline has a molecular weight of 832.97 g/mol, XLogP of 12.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexen-1-yl)pyrimidin-2-yl]piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).