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

C45H52F6N4O3 — CID 86682435

IUPAC4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCCOCc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3C(F)c3ccc(C(F)(F)F)cc3)C(OCc3ccc(OC)cc3)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C45H52F6N4O3/c1-5-57-26-29-24-52-42(53-25-29)55-20-16-32(17-21-55)41-39(40(46)31-8-10-33(11-9-31)45(49,50)51)37(30-14-18-44(47,48)19-15-30)38-35(54-41)22-43(2,3)23-36(38)58-27-28-6-12-34(56-4)13-7-28/h6-13,24-25,30,32,36,40H,5,14-23,26-27H2,1-4H3
InChIKeyHZEFPXIJZGLJAS-UHFFFAOYSA-N
MW810.92 g/mol
LogP11.40
Rot. Bonds12

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

4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (PubChem CID 86682435) has the molecular formula C45H52F6N4O3 and a molecular weight of 810.92 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
PubChem CID86682435
Molecular FormulaC45H52F6N4O3
Molecular Weight810.92 g/mol
Exact Mass810.39
IUPAC Name4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCCOCc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3C(F)c3ccc(C(F)(F)F)cc3)C(OCc3ccc(OC)cc3)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C45H52F6N4O3/c1-5-57-26-29-24-52-42(53-25-29)55-20-16-32(17-21-55)41-39(40(46)31-8-10-33(11-9-31)45(49,50)51)37(30-14-18-44(47,48)19-15-30)38-35(54-41)22-43(2,3)23-36(38)58-27-28-6-12-34(56-4)13-7-28/h6-13,24-25,30,32,36,40H,5,14-23,26-27H2,1-4H3
InChIKeyHZEFPXIJZGLJAS-UHFFFAOYSA-N
XLogP11.40
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-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 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (CID 86682435) is 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is CCOCc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3C(F)c3ccc(C(F)(F)F)cc3)C(OCc3ccc(OC)cc3)CC(C)(C)C4)CC2)nc1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The InChIKey is HZEFPXIJZGLJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F6N4O3/c1-5-57-26-29-24-52-42(53-25-29)55-20-16-32(17-21-55)41-39(40(46)31-8-10-33(11-9-31)45(49,50)51)37(30-14-18-44(47,48)19-15-30)38-35(54-41)22-43(2,3)23-36(38)58-27-28-6-12-34(56-4)13-7-28/h6-13,24-25,30,32,36,40H,5,14-23,26-27H2,1-4H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline has a molecular weight of 810.92 g/mol, XLogP of 11.40, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-2-[1-[5-(ethoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).