N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide

C21H21BrFN5O2 — CID 46296481

IUPACN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(Br)cc1F)C(=O)c1ccc2c(c1)nnn2C1CCCC1
InChIInChI=1S/C21H21BrFN5O2/c1-27(12-20(29)24-17-8-7-14(22)11-16(17)23)21(30)13-6-9-19-18(10-13)25-26-28(19)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,24,29)
InChIKeyCXMSJVGREVCISC-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.16
Rot. Bonds5

About N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide

N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide (PubChem CID 46296481) has the molecular formula C21H21BrFN5O2 and a molecular weight of 474.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide
PubChem CID46296481
Molecular FormulaC21H21BrFN5O2
Molecular Weight474.33 g/mol
Exact Mass473.09
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(Br)cc1F)C(=O)c1ccc2c(c1)nnn2C1CCCC1
InChIInChI=1S/C21H21BrFN5O2/c1-27(12-20(29)24-17-8-7-14(22)11-16(17)23)21(30)13-6-9-19-18(10-13)25-26-28(19)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,24,29)
InChIKeyCXMSJVGREVCISC-UHFFFAOYSA-N
XLogP4.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide (CID 46296481) is N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide is CN(CC(=O)Nc1ccc(Br)cc1F)C(=O)c1ccc2c(c1)nnn2C1CCCC1.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide?
The InChIKey is CXMSJVGREVCISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O2/c1-27(12-20(29)24-17-8-7-14(22)11-16(17)23)21(30)13-6-9-19-18(10-13)25-26-28(19)15-4-2-3-5-15/h6-11,15H,2-5,12H2,1H3,(H,24,29).
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide?
N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide has a molecular weight of 474.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-1-cyclopentyl-N-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 46296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).