ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate

C24H25F2N3O3 — CID 68904448

IUPACethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-3-32-24(30)18-13-28-21-12-22(31-2)16(14-6-8-27-9-7-14)11-17(21)23(18)29-20-5-4-15(25)10-19(20)26/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyYSORHSWWNAIPAJ-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.91
Rot. Bonds6

About ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate

ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate (PubChem CID 68904448) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
PubChem CID68904448
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Nameethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-3-32-24(30)18-13-28-21-12-22(31-2)16(14-6-8-27-9-7-14)11-17(21)23(18)29-20-5-4-15(25)10-19(20)26/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29)
InChIKeyYSORHSWWNAIPAJ-UHFFFAOYSA-N
XLogP4.91
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate (CID 68904448) is ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The InChIKey is YSORHSWWNAIPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-3-32-24(30)18-13-28-21-12-22(31-2)16(14-6-8-27-9-7-14)11-17(21)23(18)29-20-5-4-15(25)10-19(20)26/h4-5,10-14,27H,3,6-9H2,1-2H3,(H,28,29).
What are the key properties of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate is sourced from PubChem (CID 68904448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).