ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

C36H42F6N6O4 — CID 11535026

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)C1CCCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CC(CC)N(C(=O)OCC)c4c3cc(C)nc4C)nc2)C1
InChIInChI=1S/C36H42F6N6O4/c1-6-27-16-30(29-12-21(4)45-22(5)31(29)48(27)34(50)52-8-3)47(19-23-13-25(35(37,38)39)15-26(14-23)36(40,41)42)33-43-17-28(18-44-33)46-11-9-10-24(20-46)32(49)51-7-2/h12-15,17-18,24,27,30H,6-11,16,19-20H2,1-5H3
InChIKeyXTRJVLPPEOWWGT-UHFFFAOYSA-N
MW736.76 g/mol
LogP8.20
Rot. Bonds9

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11535026) has the molecular formula C36H42F6N6O4 and a molecular weight of 736.76 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11535026
Molecular FormulaC36H42F6N6O4
Molecular Weight736.76 g/mol
Exact Mass736.32
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)C1CCCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CC(CC)N(C(=O)OCC)c4c3cc(C)nc4C)nc2)C1
InChIInChI=1S/C36H42F6N6O4/c1-6-27-16-30(29-12-21(4)45-22(5)31(29)48(27)34(50)52-8-3)47(19-23-13-25(35(37,38)39)15-26(14-23)36(40,41)42)33-43-17-28(18-44-33)46-11-9-10-24(20-46)32(49)51-7-2/h12-15,17-18,24,27,30H,6-11,16,19-20H2,1-5H3
InChIKeyXTRJVLPPEOWWGT-UHFFFAOYSA-N
XLogP8.20
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-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]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-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]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11535026) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-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]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-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]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)C1CCCN(c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C3CC(CC)N(C(=O)OCC)c4c3cc(C)nc4C)nc2)C1.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is XTRJVLPPEOWWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F6N6O4/c1-6-27-16-30(29-12-21(4)45-22(5)31(29)48(27)34(50)52-8-3)47(19-23-13-25(35(37,38)39)15-26(14-23)36(40,41)42)33-43-17-28(18-44-33)46-11-9-10-24(20-46)32(49)51-7-2/h12-15,17-18,24,27,30H,6-11,16,19-20H2,1-5H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 736.76 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11535026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).