methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

C19H16F3N3O4 — CID 176819912

IUPACmethyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)nc2n(-c2ccc([C@@H](C)O)cc2)c1=O
InChIInChI=1S/C19H16F3N3O4/c1-9(26)10-3-5-11(6-4-10)25-16-12(7-8-13(24-16)19(20,21)22)15(23)14(17(25)27)18(28)29-2/h3-9,26H,23H2,1-2H3/t9-/m1/s1
InChIKeyCXRTZLXHBXGDCF-SECBINFHSA-N
MW407.35 g/mol
LogP2.83
Rot. Bonds3

About methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 176819912) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID176819912
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Namemethyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)nc2n(-c2ccc([C@@H](C)O)cc2)c1=O
InChIInChI=1S/C19H16F3N3O4/c1-9(26)10-3-5-11(6-4-10)25-16-12(7-8-13(24-16)19(20,21)22)15(23)14(17(25)27)18(28)29-2/h3-9,26H,23H2,1-2H3/t9-/m1/s1
InChIKeyCXRTZLXHBXGDCF-SECBINFHSA-N
XLogP2.83
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 176819912) is methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)nc2n(-c2ccc([C@@H](C)O)cc2)c1=O.
What is the InChIKey of methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is CXRTZLXHBXGDCF-SECBINFHSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-9(26)10-3-5-11(6-4-10)25-16-12(7-8-13(24-16)19(20,21)22)15(23)14(17(25)27)18(28)29-2/h3-9,26H,23H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[4-[(1R)-1-hydroxyethyl]phenyl]-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 176819912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).