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

C28H27F9N4O3 — CID 11650338

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)co2)CC1CC
InChIInChI=1S/C28H27F9N4O3/c1-5-19-11-21(20-7-14(3)38-15(4)23(20)41(19)25(42)43-6-2)40(24-39-22(13-44-24)28(35,36)37)12-16-8-17(26(29,30)31)10-18(9-16)27(32,33)34/h7-10,13,19,21H,5-6,11-12H2,1-4H3
InChIKeySXQIHVNUWHZSQF-UHFFFAOYSA-N
MW638.53 g/mol
LogP8.64
Rot. Bonds6

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11650338) has the molecular formula C28H27F9N4O3 and a molecular weight of 638.53 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11650338
Molecular FormulaC28H27F9N4O3
Molecular Weight638.53 g/mol
Exact Mass638.19
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)co2)CC1CC
InChIInChI=1S/C28H27F9N4O3/c1-5-19-11-21(20-7-14(3)38-15(4)23(20)41(19)25(42)43-6-2)40(24-39-22(13-44-24)28(35,36)37)12-16-8-17(26(29,30)31)10-18(9-16)27(32,33)34/h7-10,13,19,21H,5-6,11-12H2,1-4H3
InChIKeySXQIHVNUWHZSQF-UHFFFAOYSA-N
XLogP8.64
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11650338) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)co2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is SXQIHVNUWHZSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N4O3/c1-5-19-11-21(20-7-14(3)38-15(4)23(20)41(19)25(42)43-6-2)40(24-39-22(13-44-24)28(35,36)37)12-16-8-17(26(29,30)31)10-18(9-16)27(32,33)34/h7-10,13,19,21H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-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-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 638.53 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11650338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).