ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate

C25H17F6N3O3 — CID 118031252

IUPACethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(O)(c3cccnc3)c3cccnc3)cc2c1C(F)(F)F
InChIInChI=1S/C25H17F6N3O3/c1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h3-13,36H,2H2,1H3
InChIKeyJNCQPFXOPHDGAZ-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.52
Rot. Bonds5

About ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate

ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 118031252) has the molecular formula C25H17F6N3O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
PubChem CID118031252
Molecular FormulaC25H17F6N3O3
Molecular Weight521.42 g/mol
Exact Mass521.12
IUPAC Nameethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(O)(c3cccnc3)c3cccnc3)cc2c1C(F)(F)F
InChIInChI=1S/C25H17F6N3O3/c1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h3-13,36H,2H2,1H3
InChIKeyJNCQPFXOPHDGAZ-UHFFFAOYSA-N
XLogP5.52
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 696527
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CID 705510
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CID 11100338
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CID 731738
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CID 1078352
CID 1078352
CID 1187222
CID 1187222
CID 1187581
CID 1187581
CID 1190556
CID 1190556
CID 1266136
CID 1266136
CID 9971799
CID 9971799
CID 18590609
CID 18590609
CID 44371763
CID 44371763

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate (CID 118031252) is ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2ccc(C(O)(c3cccnc3)c3cccnc3)cc2c1C(F)(F)F.
What is the InChIKey of ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is JNCQPFXOPHDGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3/c1-2-37-22(35)19-20(24(26,27)28)17-11-14(7-8-18(17)34-21(19)25(29,30)31)23(36,15-5-3-9-32-12-15)16-6-4-10-33-13-16/h3-13,36H,2H2,1H3.
What are the key properties of ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate?
ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 118031252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).