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

C48H57F6N5O3 — CID 86682453

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(OC6CCN(C)CC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C48H57F6N5O3/c1-46(2)25-38-41(39(26-46)61-29-30-5-11-35(60-4)12-6-30)40(31-13-19-47(50,51)20-14-31)42(43(49)32-7-9-34(10-8-32)48(52,53)54)44(57-38)33-15-23-59(24-16-33)45-55-27-37(28-56-45)62-36-17-21-58(3)22-18-36/h5-12,27-28,31,33,36,39,43H,13-26,29H2,1-4H3
InChIKeyIXSGIWHECUCATC-UHFFFAOYSA-N
MW866.00 g/mol
LogP11.34
Rot. Bonds11

About 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (PubChem CID 86682453) has the molecular formula C48H57F6N5O3 and a molecular weight of 866.00 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-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
PubChem CID86682453
Molecular FormulaC48H57F6N5O3
Molecular Weight866.00 g/mol
Exact Mass865.44
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(OC6CCN(C)CC6)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C48H57F6N5O3/c1-46(2)25-38-41(39(26-46)61-29-30-5-11-35(60-4)12-6-30)40(31-13-19-47(50,51)20-14-31)42(43(49)32-7-9-34(10-8-32)48(52,53)54)44(57-38)33-15-23-59(24-16-33)45-55-27-37(28-56-45)62-36-17-21-58(3)22-18-36/h5-12,27-28,31,33,36,39,43H,13-26,29H2,1-4H3
InChIKeyIXSGIWHECUCATC-UHFFFAOYSA-N
XLogP11.34
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline (CID 86682453) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-2-[1-[5-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(OC6CCN(C)CC6)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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline?
The InChIKey is IXSGIWHECUCATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F6N5O3/c1-46(2)25-38-41(39(26-46)61-29-30-5-11-35(60-4)12-6-30)40(31-13-19-47(50,51)20-14-31)42(43(49)32-7-9-34(10-8-32)48(52,53)54)44(57-38)33-15-23-59(24-16-33)45-55-27-37(28-56-45)62-36-17-21-58(3)22-18-36/h5-12,27-28,31,33,36,39,43H,13-26,29H2,1-4H3.
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-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline has a molecular weight of 866.00 g/mol, XLogP of 11.34, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1-methylpiperidin-4-yl)oxypyrimidin-2-yl]piperidin-4-yl]-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).