N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H17F6N5O2 — CID 121116463

IUPACN-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18(33)29-6-7-31-19(34)32(16-3-4-16)17(30-31)12-2-1-5-28-11-12/h1-2,5,8-11,16H,3-4,6-7H2,(H,29,33)
InChIKeyGXUCGVDFROFEAB-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 121116463) has the molecular formula C21H17F6N5O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID121116463
Molecular FormulaC21H17F6N5O2
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC NameN-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18(33)29-6-7-31-19(34)32(16-3-4-16)17(30-31)12-2-1-5-28-11-12/h1-2,5,8-11,16H,3-4,6-7H2,(H,29,33)
InChIKeyGXUCGVDFROFEAB-UHFFFAOYSA-N
XLogP3.91
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-4-ethoxybenzamide
CID 121116428
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]furan-2-carboxamide
CID 121116503
5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 121116451
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 121116507
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-ethoxybenzamide
CID 121116427
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 121116520
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 121116486
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-2,2-dimethylpropanamide
CID 121078899
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121116559
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide
CID 121078875

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 121116463) is N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GXUCGVDFROFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O2/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18(33)29-6-7-31-19(34)32(16-3-4-16)17(30-31)12-2-1-5-28-11-12/h1-2,5,8-11,16H,3-4,6-7H2,(H,29,33).
What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 485.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 121116463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).