2-[1-(5-bromopyrimidin-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

C42H45BrF6N4O2 — CID 86682425

IUPAC2-[1-(5-bromopyrimidin-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(Br)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C42H45BrF6N4O2/c1-40(2)20-32-35(33(21-40)55-24-25-4-10-31(54-3)11-5-25)34(26-12-16-41(45,46)17-13-26)36(37(44)27-6-8-29(9-7-27)42(47,48)49)38(52-32)28-14-18-53(19-15-28)39-50-22-30(43)23-51-39/h4-11,22-23,26,28,33,37H,12-21,24H2,1-3H3
InChIKeyWYELXQWPKPKTGF-UHFFFAOYSA-N
MW831.74 g/mol
LogP11.63
Rot. Bonds9

About 2-[1-(5-bromopyrimidin-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-bromopyrimidin-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 86682425) has the molecular formula C42H45BrF6N4O2 and a molecular weight of 831.74 g/mol. Its IUPAC name is 2-[1-(5-bromopyrimidin-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-bromopyrimidin-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 CID86682425
Molecular FormulaC42H45BrF6N4O2
Molecular Weight831.74 g/mol
Exact Mass830.26
IUPAC Name2-[1-(5-bromopyrimidin-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(Br)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C42H45BrF6N4O2/c1-40(2)20-32-35(33(21-40)55-24-25-4-10-31(54-3)11-5-25)34(26-12-16-41(45,46)17-13-26)36(37(44)27-6-8-29(9-7-27)42(47,48)49)38(52-32)28-14-18-53(19-15-28)39-50-22-30(43)23-51-39/h4-11,22-23,26,28,33,37H,12-21,24H2,1-3H3
InChIKeyWYELXQWPKPKTGF-UHFFFAOYSA-N
XLogP11.63
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.74
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(5-bromopyrimidin-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-bromopyrimidin-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-bromopyrimidin-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 86682425) is 2-[1-(5-bromopyrimidin-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-bromopyrimidin-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-bromopyrimidin-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(Br)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-bromopyrimidin-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 WYELXQWPKPKTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45BrF6N4O2/c1-40(2)20-32-35(33(21-40)55-24-25-4-10-31(54-3)11-5-25)34(26-12-16-41(45,46)17-13-26)36(37(44)27-6-8-29(9-7-27)42(47,48)49)38(52-32)28-14-18-53(19-15-28)39-50-22-30(43)23-51-39/h4-11,22-23,26,28,33,37H,12-21,24H2,1-3H3.
What are the key properties of 2-[1-(5-bromopyrimidin-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-bromopyrimidin-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 831.74 g/mol, XLogP of 11.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromopyrimidin-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 86682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).