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

C46H53F6N5O3 — CID 86682427

IUPAC4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(N6CCOCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H53F6N5O3/c1-44(2)24-36-39(37(25-44)60-28-29-4-10-35(58-3)11-5-29)38(30-12-16-45(48,49)17-13-30)40(41(47)31-6-8-33(9-7-31)46(50,51)52)42(55-36)32-14-18-57(19-15-32)43-53-26-34(27-54-43)56-20-22-59-23-21-56/h4-11,26-27,30,32,37,41H,12-25,28H2,1-3H3
InChIKeyHUKQEMALXBFWSK-UHFFFAOYSA-N
MW837.95 g/mol
LogP10.70
Rot. Bonds10

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

4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine (PubChem CID 86682427) has the molecular formula C46H53F6N5O3 and a molecular weight of 837.95 g/mol. Its IUPAC name is 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine
PubChem CID86682427
Molecular FormulaC46H53F6N5O3
Molecular Weight837.95 g/mol
Exact Mass837.41
IUPAC Name4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(N6CCOCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H53F6N5O3/c1-44(2)24-36-39(37(25-44)60-28-29-4-10-35(58-3)11-5-29)38(30-12-16-45(48,49)17-13-30)40(41(47)31-6-8-33(9-7-31)46(50,51)52)42(55-36)32-14-18-57(19-15-32)43-53-26-34(27-54-43)56-20-22-59-23-21-56/h4-11,26-27,30,32,37,41H,12-25,28H2,1-3H3
InChIKeyHUKQEMALXBFWSK-UHFFFAOYSA-N
XLogP10.70
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.95
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine?
The IUPAC name of 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine (CID 86682427) is 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine.
What is the SMILES notation for 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine?
The canonical SMILES for 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(N6CCOCC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1.
What is the InChIKey of 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine?
The InChIKey is HUKQEMALXBFWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F6N5O3/c1-44(2)24-36-39(37(25-44)60-28-29-4-10-35(58-3)11-5-29)38(30-12-16-45(48,49)17-13-30)40(41(47)31-6-8-33(9-7-31)46(50,51)52)42(55-36)32-14-18-57(19-15-32)43-53-26-34(27-54-43)56-20-22-59-23-21-56/h4-11,26-27,30,32,37,41H,12-25,28H2,1-3H3.
What are the key properties of 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine?
4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine has a molecular weight of 837.95 g/mol, XLogP of 10.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]morpholine is sourced from PubChem (CID 86682427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).