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

C26H26FN5O4 — CID 1172399

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide
SMILESCCOc1cc(NC(=O)c2ccc(F)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-11-18(27)12-10-17)24(36-4-2)15-20(23)28-25(33)13-14-32-22-8-6-5-7-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyZYXCQIPUOONFIG-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.65
Rot. Bonds10

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

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide (PubChem CID 1172399) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide
PubChem CID1172399
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide
SMILESCCOc1cc(NC(=O)c2ccc(F)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-11-18(27)12-10-17)24(36-4-2)15-20(23)28-25(33)13-14-32-22-8-6-5-7-19(22)30-31-32/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyZYXCQIPUOONFIG-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide (CID 1172399) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide is CCOc1cc(NC(=O)c2ccc(F)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-fluorobenzamide?
The InChIKey is ZYXCQIPUOONFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-3-35-23-16-21(29-26(34)17-9-11-18(27)12-10-17)24(36-4-2)15-20(23)28-25(33)13-14-32-22-8-6-5-7-19(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]-4-fluorobenzamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 1172399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).