1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid

C23H24F3N3O5 — CID 66985865

IUPAC1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1NCc1cccc(C(F)(F)F)c1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C23H24F3N3O5/c1-12(2)18(11-30)29-10-16(22(32)33)19(31)15-8-17(21(34-3)28-20(15)29)27-9-13-5-4-6-14(7-13)23(24,25)26/h4-8,10,12,18,27,30H,9,11H2,1-3H3,(H,32,33)
InChIKeyFZYFHIJQFOWVNI-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.92
Rot. Bonds8

About 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid

1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 66985865) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid
PubChem CID66985865
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1NCc1cccc(C(F)(F)F)c1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
InChIInChI=1S/C23H24F3N3O5/c1-12(2)18(11-30)29-10-16(22(32)33)19(31)15-8-17(21(34-3)28-20(15)29)27-9-13-5-4-6-14(7-13)23(24,25)26/h4-8,10,12,18,27,30H,9,11H2,1-3H3,(H,32,33)
InChIKeyFZYFHIJQFOWVNI-UHFFFAOYSA-N
XLogP3.92
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4-chlorophenyl)methylamino]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 66985625
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334895
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 791955
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 155074349
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate
CID 86655061
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 134162244
3-benzoyl-7-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridin-4-one
CID 50759395
2-[2-(4-methoxyphenyl)-3-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-b]pyrazin-4-yl]acetamide
CID 24830551
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 59803892
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid (CID 66985865) is 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1NCc1cccc(C(F)(F)F)c1)c(=O)c(C(=O)O)cn2C(CO)C(C)C.
What is the InChIKey of 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is FZYFHIJQFOWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-12(2)18(11-30)29-10-16(22(32)33)19(31)15-8-17(21(34-3)28-20(15)29)27-9-13-5-4-6-14(7-13)23(24,25)26/h4-8,10,12,18,27,30H,9,11H2,1-3H3,(H,32,33).
What are the key properties of 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid?
1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 66985865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).