[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate

C24H23F4N3O5S — CID 126737949

IUPAC[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate
SMILESNS(=O)c1ccc(C(=O)N2CCC3=C(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C3)C2)c(F)c1
InChIInChI=1S/C24H23F4N3O5S/c25-21-11-19(37(29)34)5-6-20(21)22(32)30-9-7-17-13-31(10-8-16(17)12-30)23(33)35-14-15-1-3-18(4-2-15)36-24(26,27)28/h1-6,11H,7-10,12-14,29H2
InChIKeyPMDRBJLESUVFLF-UHFFFAOYSA-N
MW541.52 g/mol
LogP3.89
Rot. Bonds5

About [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate

[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate (PubChem CID 126737949) has the molecular formula C24H23F4N3O5S and a molecular weight of 541.52 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate
PubChem CID126737949
Molecular FormulaC24H23F4N3O5S
Molecular Weight541.52 g/mol
Exact Mass541.13
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate
SMILESNS(=O)c1ccc(C(=O)N2CCC3=C(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C3)C2)c(F)c1
InChIInChI=1S/C24H23F4N3O5S/c25-21-11-19(37(29)34)5-6-20(21)22(32)30-9-7-17-13-31(10-8-16(17)12-30)23(33)35-14-15-1-3-18(4-2-15)36-24(26,27)28/h1-6,11H,7-10,12-14,29H2
InChIKeyPMDRBJLESUVFLF-UHFFFAOYSA-N
XLogP3.89
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] 1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720587
[4-(trifluoromethoxy)phenyl]methyl (6aS)-5-(2-fluoro-4-sulfamoylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 90421587
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
[4-(trifluoromethoxy)phenyl]methyl 1,4-diazepane-1-carboxylate
CID 91165580
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
(2-fluorophenyl)-[3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 42844185
3-fluoro-4-[2-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720527
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate (CID 126737949) is [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate is NS(=O)c1ccc(C(=O)N2CCC3=C(CCN(C(=O)OCc4ccc(OC(F)(F)F)cc4)C3)C2)c(F)c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate?
The InChIKey is PMDRBJLESUVFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O5S/c25-21-11-19(37(29)34)5-6-20(21)22(32)30-9-7-17-13-31(10-8-16(17)12-30)23(33)35-14-15-1-3-18(4-2-15)36-24(26,27)28/h1-6,11H,7-10,12-14,29H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate has a molecular weight of 541.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl 6-(2-fluoro-4-sulfinamoylbenzoyl)-1,3,4,5,7,8-hexahydro-2,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 126737949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).