N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

C18H16F3N5O2 — CID 53204336

IUPACN'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc2ccccn12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)13-5-3-4-12(10-13)11-22-15(27)7-8-16(28)23-17-25-24-14-6-1-2-9-26(14)17/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,25,28)
InChIKeyNEGWFMHQHNSBLW-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.78
Rot. Bonds6

About N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide

N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (PubChem CID 53204336) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
PubChem CID53204336
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC NameN'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)Nc1nnc2ccccn12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)13-5-3-4-12(10-13)11-22-15(27)7-8-16(28)23-17-25-24-14-6-1-2-9-26(14)17/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,25,28)
InChIKeyNEGWFMHQHNSBLW-UHFFFAOYSA-N
XLogP2.78
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide with MolForge

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Related Compounds

3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 38999513
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[(2,5-dimethoxyphenyl)methyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanediamide
CID 53204352
N'-(5-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide
CID 53204367
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
N-benzyl-3-imidazo[1,2-a]pyridin-3-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 4197390
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
4-(methylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanamide;dihydrochloride
CID 119856894
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
3-(4-bromopyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 35322160
N-benzyl-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 25293057

Frequently Asked Questions

What is the IUPAC name of N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The IUPAC name of N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide (CID 53204336) is N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide.
What is the SMILES notation for N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The canonical SMILES for N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is O=C(CCC(=O)Nc1nnc2ccccn12)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
The InChIKey is NEGWFMHQHNSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c19-18(20,21)13-5-3-4-12(10-13)11-22-15(27)7-8-16(28)23-17-25-24-14-6-1-2-9-26(14)17/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,25,28).
What are the key properties of N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide?
N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide has a molecular weight of 391.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide is sourced from PubChem (CID 53204336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).