benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate

C25H20F3N5O4 — CID 58502112

IUPACbenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate
SMILESCC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C25H20F3N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-18(26)9-6-10-19(22)27)21-12-11-17(13-20(21)28)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3
InChIKeyMPGJPBSKUYDCDL-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.09
Rot. Bonds6

About benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate

benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate (PubChem CID 58502112) has the molecular formula C25H20F3N5O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate
PubChem CID58502112
Molecular FormulaC25H20F3N5O4
Molecular Weight511.46 g/mol
Exact Mass511.15
IUPAC Namebenzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate
SMILESCC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C25H20F3N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-18(26)9-6-10-19(22)27)21-12-11-17(13-20(21)28)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3
InChIKeyMPGJPBSKUYDCDL-UHFFFAOYSA-N
XLogP4.09
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate?
The IUPAC name of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate (CID 58502112) is benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate.
What is the SMILES notation for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate?
The canonical SMILES for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate is CC(C)N(C(=O)n1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate?
The InChIKey is MPGJPBSKUYDCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4/c1-15(2)31(24(35)33-25(36)32(29-30-33)22-18(26)9-6-10-19(22)27)21-12-11-17(13-20(21)28)23(34)37-14-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3.
What are the key properties of benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate?
benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate has a molecular weight of 511.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]-propan-2-ylamino]-3-fluorobenzoate is sourced from PubChem (CID 58502112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).