3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide

C20H16ClF3N6O — CID 162496238

IUPAC3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(C)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C20H16ClF3N6O/c1-3-29(19(31)14-6-15(20(22,23)24)8-16(21)7-14)12(2)18-27-11-28-30(18)17-5-4-13(9-25)10-26-17/h4-8,10-12H,3H2,1-2H3
InChIKeyCBZMEYOGCKAJKL-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.43
Rot. Bonds5

About 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide

3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide (PubChem CID 162496238) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
PubChem CID162496238
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
SMILESCCN(C(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(C)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C20H16ClF3N6O/c1-3-29(19(31)14-6-15(20(22,23)24)8-16(21)7-14)12(2)18-27-11-28-30(18)17-5-4-13(9-25)10-26-17/h4-8,10-12H,3H2,1-2H3
InChIKeyCBZMEYOGCKAJKL-UHFFFAOYSA-N
XLogP4.43
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)-N-(2-trimethylsilylethyl)benzamide
CID 162496327
3-chloro-N-[1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 155434461
3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-[2-(trimethyl-λ4-sulfanyl)ethyl]benzamide
CID 166890696
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
3-chloro-N-(cyclopropylmethyl)-N-[1-[2-(5-fluoropyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 155434470
3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide (CID 162496238) is 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide is CCN(C(=O)c1cc(Cl)cc(C(F)(F)F)c1)C(C)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide?
The InChIKey is CBZMEYOGCKAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c1-3-29(19(31)14-6-15(20(22,23)24)8-16(21)7-14)12(2)18-27-11-28-30(18)17-5-4-13(9-25)10-26-17/h4-8,10-12H,3H2,1-2H3.
What are the key properties of 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide has a molecular weight of 448.84 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).