1-[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]-2-methylpropan-1-ol

C46H54F6N4O3 — CID 86682434

IUPAC1-[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]-2-methylpropan-1-ol
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C(O)C(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H54F6N4O3/c1-27(2)42(57)32-24-53-43(54-25-32)56-20-16-31(17-21-56)41-39(40(47)30-8-10-33(11-9-30)46(50,51)52)37(29-14-18-45(48,49)19-15-29)38-35(55-41)22-44(3,4)23-36(38)59-26-28-6-12-34(58-5)13-7-28/h6-13,24-25,27,29,31,36,40,42,57H,14-23,26H2,1-5H3
InChIKeyFUZWSZXQEFWORU-UHFFFAOYSA-N
MW824.95 g/mol
LogP11.55
Rot. Bonds11

About 1-[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]-2-methylpropan-1-ol

1-[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]-2-methylpropan-1-ol (PubChem CID 86682434) has the molecular formula C46H54F6N4O3 and a molecular weight of 824.95 g/mol. Its IUPAC name is 1-[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]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[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]-2-methylpropan-1-ol
PubChem CID86682434
Molecular FormulaC46H54F6N4O3
Molecular Weight824.95 g/mol
Exact Mass824.41
IUPAC Name1-[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]-2-methylpropan-1-ol
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C(O)C(C)C)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C46H54F6N4O3/c1-27(2)42(57)32-24-53-43(54-25-32)56-20-16-31(17-21-56)41-39(40(47)30-8-10-33(11-9-30)46(50,51)52)37(29-14-18-45(48,49)19-15-29)38-35(55-41)22-44(3,4)23-36(38)59-26-28-6-12-34(58-5)13-7-28/h6-13,24-25,27,29,31,36,40,42,57H,14-23,26H2,1-5H3
InChIKeyFUZWSZXQEFWORU-UHFFFAOYSA-N
XLogP11.55
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[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]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-methylpropan-1-ol?
The IUPAC name of 1-[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]-2-methylpropan-1-ol (CID 86682434) is 1-[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]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[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]-2-methylpropan-1-ol?
The canonical SMILES for 1-[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]-2-methylpropan-1-ol is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C(O)C(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 1-[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]-2-methylpropan-1-ol?
The InChIKey is FUZWSZXQEFWORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F6N4O3/c1-27(2)42(57)32-24-53-43(54-25-32)56-20-16-31(17-21-56)41-39(40(47)30-8-10-33(11-9-30)46(50,51)52)37(29-14-18-45(48,49)19-15-29)38-35(55-41)22-44(3,4)23-36(38)59-26-28-6-12-34(58-5)13-7-28/h6-13,24-25,27,29,31,36,40,42,57H,14-23,26H2,1-5H3.
What are the key properties of 1-[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]-2-methylpropan-1-ol?
1-[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]-2-methylpropan-1-ol has a molecular weight of 824.95 g/mol, XLogP of 11.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-methylpropan-1-ol is sourced from PubChem (CID 86682434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).