N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide

C21H20FN5O3 — CID 56560569

IUPACN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCc1nncn1C1CC1)Nc1ccccc1F
InChIInChI=1S/C21H20FN5O3/c22-16-6-2-3-7-17(16)25-20(28)12-30-18-8-4-1-5-15(18)21(29)23-11-19-26-24-13-27(19)14-9-10-14/h1-8,13-14H,9-12H2,(H,23,29)(H,25,28)
InChIKeyBCTHWJOQVXZCKU-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.70
Rot. Bonds8

About N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide

N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide (PubChem CID 56560569) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
PubChem CID56560569
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCc1nncn1C1CC1)Nc1ccccc1F
InChIInChI=1S/C21H20FN5O3/c22-16-6-2-3-7-17(16)25-20(28)12-30-18-8-4-1-5-15(18)21(29)23-11-19-26-24-13-27(19)14-9-10-14/h1-8,13-14H,9-12H2,(H,23,29)(H,25,28)
InChIKeyBCTHWJOQVXZCKU-UHFFFAOYSA-N
XLogP2.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 34822016
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 39761221
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553843
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365359
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)benzamide
CID 51148171
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 33261900
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 51237893
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 55340991
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462968
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 55962436
N-(2,4-difluorophenyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26360256
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 78887246

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide?
The IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide (CID 56560569) is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide is O=C(COc1ccccc1C(=O)NCc1nncn1C1CC1)Nc1ccccc1F.
What is the InChIKey of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide?
The InChIKey is BCTHWJOQVXZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-16-6-2-3-7-17(16)25-20(28)12-30-18-8-4-1-5-15(18)21(29)23-11-19-26-24-13-27(19)14-9-10-14/h1-8,13-14H,9-12H2,(H,23,29)(H,25,28).
What are the key properties of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide?
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide has a molecular weight of 409.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 56560569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).