N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide

C26H26FN5O4 — CID 1172432

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2F)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-5-6-10-18(17)27)24(36-4-2)15-20(23)28-25(33)13-14-32-22-12-8-7-11-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyVQNNLRPKPLSGPT-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.65
Rot. Bonds10

About N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide (PubChem CID 1172432) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide
PubChem CID1172432
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2F)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-5-6-10-18(17)27)24(36-4-2)15-20(23)28-25(33)13-14-32-22-12-8-7-11-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyVQNNLRPKPLSGPT-UHFFFAOYSA-N
XLogP4.65
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-benzyl)-amino]-N-(2-methoxy-ethyl)-2-(5-methyl-furan-2-yl)-acetamide
CID 655899
Cyclopropanecarboxylic acid [4-(3-benzotriazol-1-yl-propionylamino)-2,5-diethoxy-phenyl]-amide
CID 1172842
N-[4-(3-Benzotriazol-1-yl-propionylamino)-2,5-diethoxy-phenyl]-3-methyl-butyramide
CID 3173033
N-[2-(4-ethoxyphenoxy)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 9115963
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)indazole-3-carboxamide
CID 178304058
N-(2,5-Diethoxyphenyl)-3-{1-oxo-1H,2H,7H,8H,9H,10H-pyrazino[1,2-B]indazol-2-YL}propanamide
CID 91890227
2-(benzotriazol-1-yl)-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-2-yl)acetamide
CID 172449267
N-(2,5-diethoxyphenyl)-2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 3219963
2-fluoro-N-(3-{[(5-methoxy-1,3-benzoxazol-2-yl)methyl]amino}-3-oxopropyl)benzamide
CID 50975163
N-(3-Methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 53111446
4-Fluoro-2-[1-(4-methoxy-benzyl)-1h-benzotriazol-4-yloxy]-benzoic acid methyl ester
CID 67226997
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 1152888

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide (CID 1172432) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide is CCOc1cc(NC(=O)c2ccccc2F)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide?
The InChIKey is VQNNLRPKPLSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-5-6-10-18(17)27)24(36-4-2)15-20(23)28-25(33)13-14-32-22-12-8-7-11-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide has a molecular weight of 491.52 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 1172432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).