ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

C24H27F6N3O2 — CID 58662428

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C24H27F6N3O2/c1-5-18-11-20(19-7-13(3)32-14(4)21(19)33(18)22(34)35-6-2)31-12-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h7-10,18,20,31H,5-6,11-12H2,1-4H3
InChIKeySVFXIAFCPXQMJA-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.71
Rot. Bonds5

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 58662428) has the molecular formula C24H27F6N3O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID58662428
Molecular FormulaC24H27F6N3O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C24H27F6N3O2/c1-5-18-11-20(19-7-13(3)32-14(4)21(19)33(18)22(34)35-6-2)31-12-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h7-10,18,20,31H,5-6,11-12H2,1-4H3
InChIKeySVFXIAFCPXQMJA-UHFFFAOYSA-N
XLogP6.71
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 58662428) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)N1c2c(cc(C)nc2C)C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is SVFXIAFCPXQMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N3O2/c1-5-18-11-20(19-7-13(3)32-14(4)21(19)33(18)22(34)35-6-2)31-12-15-8-16(23(25,26)27)10-17(9-15)24(28,29)30/h7-10,18,20,31H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 503.49 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 58662428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).