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]pyrimidine-5-carbaldehyde

C43H46F6N4O3 — CID 86682432

IUPAC2-[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]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C=O)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C43H46F6N4O3/c1-41(2)20-33-36(34(21-41)56-25-26-4-10-32(55-3)11-5-26)35(28-12-16-42(45,46)17-13-28)37(38(44)29-6-8-31(9-7-29)43(47,48)49)39(52-33)30-14-18-53(19-15-30)40-50-22-27(24-54)23-51-40/h4-11,22-24,28,30,34,38H,12-21,25H2,1-3H3
InChIKeyZGABKSLHHLLKOZ-UHFFFAOYSA-N
MW780.85 g/mol
LogP10.68
Rot. Bonds10

About 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]pyrimidine-5-carbaldehyde

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]pyrimidine-5-carbaldehyde (PubChem CID 86682432) has the molecular formula C43H46F6N4O3 and a molecular weight of 780.85 g/mol. Its IUPAC name is 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]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[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]pyrimidine-5-carbaldehyde
PubChem CID86682432
Molecular FormulaC43H46F6N4O3
Molecular Weight780.85 g/mol
Exact Mass780.35
IUPAC Name2-[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]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C=O)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1
InChIInChI=1S/C43H46F6N4O3/c1-41(2)20-33-36(34(21-41)56-25-26-4-10-32(55-3)11-5-26)35(28-12-16-42(45,46)17-13-28)37(38(44)29-6-8-31(9-7-29)43(47,48)49)39(52-33)30-14-18-53(19-15-30)40-50-22-27(24-54)23-51-40/h4-11,22-24,28,30,34,38H,12-21,25H2,1-3H3
InChIKeyZGABKSLHHLLKOZ-UHFFFAOYSA-N
XLogP10.68
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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]pyrimidine-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyrimidine-5-carbaldehyde?
The IUPAC name of 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]pyrimidine-5-carbaldehyde (CID 86682432) is 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]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 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]pyrimidine-5-carbaldehyde?
The canonical SMILES for 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]pyrimidine-5-carbaldehyde is COc1ccc(COC2CC(C)(C)Cc3nc(C4CCN(c5ncc(C=O)cn5)CC4)c(C(F)c4ccc(C(F)(F)F)cc4)c(C4CCC(F)(F)CC4)c32)cc1.
What is the InChIKey of 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]pyrimidine-5-carbaldehyde?
The InChIKey is ZGABKSLHHLLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F6N4O3/c1-41(2)20-33-36(34(21-41)56-25-26-4-10-32(55-3)11-5-26)35(28-12-16-42(45,46)17-13-28)37(38(44)29-6-8-31(9-7-29)43(47,48)49)39(52-33)30-14-18-53(19-15-30)40-50-22-27(24-54)23-51-40/h4-11,22-24,28,30,34,38H,12-21,25H2,1-3H3.
What are the key properties of 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]pyrimidine-5-carbaldehyde?
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]pyrimidine-5-carbaldehyde has a molecular weight of 780.85 g/mol, XLogP of 10.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 86682432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).