1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide

C20H18BrFN6O3 — CID 167975840

IUPAC1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)NCc2ccc(CNC(=O)c3cc(Br)cc4n[nH]nc34)c(F)c2)CC1
InChIInChI=1S/C20H18BrFN6O3/c21-12-6-13(16-15(7-12)26-28-27-16)17(29)24-9-11-2-1-10(5-14(11)22)8-25-19(31)20(3-4-20)18(23)30/h1-2,5-7H,3-4,8-9H2,(H2,23,30)(H,24,29)(H,25,31)(H,26,27,28)
InChIKeyODIXRWMZTMMSTE-UHFFFAOYSA-N
MW489.31 g/mol
LogP1.67
Rot. Bonds7

About 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide

1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 167975840) has the molecular formula C20H18BrFN6O3 and a molecular weight of 489.31 g/mol. Its IUPAC name is 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide
PubChem CID167975840
Molecular FormulaC20H18BrFN6O3
Molecular Weight489.31 g/mol
Exact Mass488.06
IUPAC Name1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)NCc2ccc(CNC(=O)c3cc(Br)cc4n[nH]nc34)c(F)c2)CC1
InChIInChI=1S/C20H18BrFN6O3/c21-12-6-13(16-15(7-12)26-28-27-16)17(29)24-9-11-2-1-10(5-14(11)22)8-25-19(31)20(3-4-20)18(23)30/h1-2,5-7H,3-4,8-9H2,(H2,23,30)(H,24,29)(H,25,31)(H,26,27,28)
InChIKeyODIXRWMZTMMSTE-UHFFFAOYSA-N
XLogP1.67
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
CID 166180087
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropyrrolidine-3-carboxamide;hydrochloride
CID 86780208
6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
CID 167842570
N-[1-[(4-bromo-2-fluorophenyl)methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 69268257
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-fluorobenzamide
CID 107233860
4-bromo-N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 62045941
5-bromo-2-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292159
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
2-amino-4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 79714917
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801076
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 167975840) is 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)NCc2ccc(CNC(=O)c3cc(Br)cc4n[nH]nc34)c(F)c2)CC1.
What is the InChIKey of 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is ODIXRWMZTMMSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O3/c21-12-6-13(16-15(7-12)26-28-27-16)17(29)24-9-11-2-1-10(5-14(11)22)8-25-19(31)20(3-4-20)18(23)30/h1-2,5-7H,3-4,8-9H2,(H2,23,30)(H,24,29)(H,25,31)(H,26,27,28).
What are the key properties of 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide?
1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 489.31 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 167975840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).