benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate

C26H23F2N5O5 — CID 58502130

IUPACbenzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F2N5O5/c1-16(2)31(25(35)33-26(36)32(29-30-33)23-20(27)10-7-11-21(23)28)18-12-13-22(37-3)19(14-18)24(34)38-15-17-8-5-4-6-9-17/h4-14,16H,15H2,1-3H3
InChIKeySSFGLOGLUCQDFT-UHFFFAOYSA-N
MW523.50 g/mol
LogP3.96
Rot. Bonds7

About benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate

benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (PubChem CID 58502130) has the molecular formula C26H23F2N5O5 and a molecular weight of 523.50 g/mol. Its IUPAC name is benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
PubChem CID58502130
Molecular FormulaC26H23F2N5O5
Molecular Weight523.50 g/mol
Exact Mass523.17
IUPAC Namebenzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate
SMILESCOc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C(C)C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H23F2N5O5/c1-16(2)31(25(35)33-26(36)32(29-30-33)23-20(27)10-7-11-21(23)28)18-12-13-22(37-3)19(14-18)24(34)38-15-17-8-5-4-6-9-17/h4-14,16H,15H2,1-3H3
InChIKeySSFGLOGLUCQDFT-UHFFFAOYSA-N
XLogP3.96
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate (CID 58502130) is benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is COc1ccc(N(C(=O)n2nnn(-c3c(F)cccc3F)c2=O)C(C)C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
The InChIKey is SSFGLOGLUCQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O5/c1-16(2)31(25(35)33-26(36)32(29-30-33)23-20(27)10-7-11-21(23)28)18-12-13-22(37-3)19(14-18)24(34)38-15-17-8-5-4-6-9-17/h4-14,16H,15H2,1-3H3.
What are the key properties of benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate?
benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate has a molecular weight of 523.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-2-methoxybenzoate is sourced from PubChem (CID 58502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).