N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide

C20H17F3N4O2 — CID 121078571

IUPACN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCn1nc(-c2ccc(F)cc2)n(C2CC2)c1=O)c1c(F)cccc1F
InChIInChI=1S/C20H17F3N4O2/c21-13-6-4-12(5-7-13)18-25-26(20(29)27(18)14-8-9-14)11-10-24-19(28)17-15(22)2-1-3-16(17)23/h1-7,14H,8-11H2,(H,24,28)
InChIKeyWDKGCRWVLRZIMZ-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.89
Rot. Bonds6

About N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide

N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide (PubChem CID 121078571) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide
PubChem CID121078571
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide
SMILESO=C(NCCn1nc(-c2ccc(F)cc2)n(C2CC2)c1=O)c1c(F)cccc1F
InChIInChI=1S/C20H17F3N4O2/c21-13-6-4-12(5-7-13)18-25-26(20(29)27(18)14-8-9-14)11-10-24-19(28)17-15(22)2-1-3-16(17)23/h1-7,14H,8-11H2,(H,24,28)
InChIKeyWDKGCRWVLRZIMZ-UHFFFAOYSA-N
XLogP2.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide with MolForge

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Related Compounds

N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylpropanamide
CID 121078540
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 121078381
1-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-(4-fluorophenyl)urea
CID 121078071
2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentanecarboxamide
CID 121078383
1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-phenylurea
CID 121078011
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121077820
5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 121116451
2-(4-chlorophenyl)-N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078873
N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 121078766
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-ethoxybenzamide
CID 121116427

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide (CID 121078571) is N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide is O=C(NCCn1nc(-c2ccc(F)cc2)n(C2CC2)c1=O)c1c(F)cccc1F.
What is the InChIKey of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide?
The InChIKey is WDKGCRWVLRZIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-13-6-4-12(5-7-13)18-25-26(20(29)27(18)14-8-9-14)11-10-24-19(28)17-15(22)2-1-3-16(17)23/h1-7,14H,8-11H2,(H,24,28).
What are the key properties of N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide?
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide has a molecular weight of 402.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 121078571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).