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

C20H14F6N6O — CID 162502500

IUPACN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(c1ncn(-c2ccc(C#N)cn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N6O/c1-11(17-29-10-32(30-17)16-4-3-12(8-27)9-28-16)31(2)18(33)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-7,9-11H,1-2H3
InChIKeySVGFCGLXMVDPJO-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.40
Rot. Bonds4

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

N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 162502500) has the molecular formula C20H14F6N6O and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID162502500
Molecular FormulaC20H14F6N6O
Molecular Weight468.36 g/mol
Exact Mass468.11
IUPAC NameN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCC(c1ncn(-c2ccc(C#N)cn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N6O/c1-11(17-29-10-32(30-17)16-4-3-12(8-27)9-28-16)31(2)18(33)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-7,9-11H,1-2H3
InChIKeySVGFCGLXMVDPJO-UHFFFAOYSA-N
XLogP4.40
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
CID 162502479
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-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-ethyl-5-(trifluoromethyl)benzamide
CID 162496238
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 162507044
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 168950601
1-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxylic acid
CID 175302065
N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 167677596
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155101402
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 162502500) is N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CC(c1ncn(-c2ccc(C#N)cn2)n1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SVGFCGLXMVDPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6O/c1-11(17-29-10-32(30-17)16-4-3-12(8-27)9-28-16)31(2)18(33)13-5-14(19(21,22)23)7-15(6-13)20(24,25)26/h3-7,9-11H,1-2H3.
What are the key properties of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 468.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 162502500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).