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

C44H50F6N4O3 — CID 86682437

IUPAC4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCOCc1cnc(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/C44H50F6N4O3/c1-42(2)21-34-37(35(22-42)57-26-27-5-11-33(56-4)12-6-27)36(29-13-17-43(46,47)18-14-29)38(39(45)30-7-9-32(10-8-30)44(48,49)50)40(53-34)31-15-19-54(20-16-31)41-51-23-28(24-52-41)25-55-3/h5-12,23-24,29,31,35,39H,13-22,25-26H2,1-4H3
InChIKeyDRGRXTPJORYOMN-UHFFFAOYSA-N
MW796.90 g/mol
LogP11.01
Rot. Bonds11

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

4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (PubChem CID 86682437) has the molecular formula C44H50F6N4O3 and a molecular weight of 796.90 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
PubChem CID86682437
Molecular FormulaC44H50F6N4O3
Molecular Weight796.90 g/mol
Exact Mass796.38
IUPAC Name4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline
SMILESCOCc1cnc(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/C44H50F6N4O3/c1-42(2)21-34-37(35(22-42)57-26-27-5-11-33(56-4)12-6-27)36(29-13-17-43(46,47)18-14-29)38(39(45)30-7-9-32(10-8-30)44(48,49)50)40(53-34)31-15-19-54(20-16-31)41-51-23-28(24-52-41)25-55-3/h5-12,23-24,29,31,35,39H,13-22,25-26H2,1-4H3
InChIKeyDRGRXTPJORYOMN-UHFFFAOYSA-N
XLogP11.01
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 56598250
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CID 56598252
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CID 56598385
CID 56598385
CID 56598647
CID 56598647
CID 56598648
CID 56598648
CID 56598649
CID 56598649
CID 56598779
CID 56598779
CID 56598780
CID 56598780
CID 56598781
CID 56598781
CID 56598782
CID 56598782
CID 56598909
CID 56598909
CID 56598910
CID 56598910

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline (CID 86682437) is 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is COCc1cnc(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)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
The InChIKey is DRGRXTPJORYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F6N4O3/c1-42(2)21-34-37(35(22-42)57-26-27-5-11-33(56-4)12-6-27)36(29-13-17-43(46,47)18-14-29)38(39(45)30-7-9-32(10-8-30)44(48,49)50)40(53-34)31-15-19-54(20-16-31)41-51-23-28(24-52-41)25-55-3/h5-12,23-24,29,31,35,39H,13-22,25-26H2,1-4H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline?
4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline has a molecular weight of 796.90 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 86682437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).