methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate

C44H37F3N2O4 — CID 143640999

IUPACmethyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate
SMILESCCc1ccc(-c2cc(C)c(C(=O)OC)nc2-c2cccc(-c3cc(-c4ccc(C(=O)OC)nc4-c4ccc(C(F)(F)F)cc4)ccc3CC)c2)cc1
InChIInChI=1S/C44H37F3N2O4/c1-6-27-11-13-29(14-12-27)37-23-26(3)39(43(51)53-5)49-41(37)33-10-8-9-31(24-33)36-25-32(16-15-28(36)7-2)35-21-22-38(42(50)52-4)48-40(35)30-17-19-34(20-18-30)44(45,46)47/h8-25H,6-7H2,1-5H3
InChIKeyAPPDFKZNIWDWQK-UHFFFAOYSA-N
MW714.78 g/mol
LogP10.84
Rot. Bonds9

About methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate

methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate (PubChem CID 143640999) has the molecular formula C44H37F3N2O4 and a molecular weight of 714.78 g/mol. Its IUPAC name is methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate
PubChem CID143640999
Molecular FormulaC44H37F3N2O4
Molecular Weight714.78 g/mol
Exact Mass714.27
IUPAC Namemethyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate
SMILESCCc1ccc(-c2cc(C)c(C(=O)OC)nc2-c2cccc(-c3cc(-c4ccc(C(=O)OC)nc4-c4ccc(C(F)(F)F)cc4)ccc3CC)c2)cc1
InChIInChI=1S/C44H37F3N2O4/c1-6-27-11-13-29(14-12-27)37-23-26(3)39(43(51)53-5)49-41(37)33-10-8-9-31(24-33)36-25-32(16-15-28(36)7-2)35-21-22-38(42(50)52-4)48-40(35)30-17-19-34(20-18-30)44(45,46)47/h8-25H,6-7H2,1-5H3
InChIKeyAPPDFKZNIWDWQK-UHFFFAOYSA-N
XLogP10.84
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
9-(ethoxycarbonyl)-11H,12H-dibenzo[f,h]isoquino[2,1-b]isoquinolinium
CID 7315371
Methyl 4-(1-adamantyl)quinoline-2-carboxylate
CID 73945281
Methyl 1-(trifluoromethyl)isoquinoline-3-carboxylate
CID 57346100
Ethyl 1-bis(4-fluorophenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
CID 162410110
Methyl 4-(2-adamantyl)quinoline-2-carboxylate
CID 3012203
Methyl 5,8-dicyclohexylquinoline-2-carboxylate
CID 15956249
Methyl 6,7-difluoro-1-methylisoquinoline-3-carboxylate
CID 101836375
Methyl 4-(4-fluorophenyl)-1-phenylisoquinoline-3-carboxylate
CID 101877035
Methyl 4-methyl-1-phenyl-7-(trifluoromethyl)isoquinoline-3-carboxylate
CID 101877038
Dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
CID 102530626
Methyl 4-methyl-5-phenyl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 122402092

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate (CID 143640999) is methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate is CCc1ccc(-c2cc(C)c(C(=O)OC)nc2-c2cccc(-c3cc(-c4ccc(C(=O)OC)nc4-c4ccc(C(F)(F)F)cc4)ccc3CC)c2)cc1.
What is the InChIKey of methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate?
The InChIKey is APPDFKZNIWDWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N2O4/c1-6-27-11-13-29(14-12-27)37-23-26(3)39(43(51)53-5)49-41(37)33-10-8-9-31(24-33)36-25-32(16-15-28(36)7-2)35-21-22-38(42(50)52-4)48-40(35)30-17-19-34(20-18-30)44(45,46)47/h8-25H,6-7H2,1-5H3.
What are the key properties of methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate?
methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate has a molecular weight of 714.78 g/mol, XLogP of 10.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 143640999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).