N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C22H15F6N7O — CID 172562978

IUPACN-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1cc(-c2ccccn2)ncn1
InChIInChI=1S/C22H15F6N7O/c1-12(34-20(36)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28)19-32-11-33-35(19)18-9-17(30-10-31-18)16-4-2-3-5-29-16/h2-12H,1H3,(H,34,36)
InChIKeyLRTNMCYTFLZOLZ-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.65
Rot. Bonds5

About N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 172562978) has the molecular formula C22H15F6N7O and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID172562978
Molecular FormulaC22H15F6N7O
Molecular Weight507.40 g/mol
Exact Mass507.12
IUPAC NameN-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1cc(-c2ccccn2)ncn1
InChIInChI=1S/C22H15F6N7O/c1-12(34-20(36)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28)19-32-11-33-35(19)18-9-17(30-10-31-18)16-4-2-3-5-29-16/h2-12H,1H3,(H,34,36)
InChIKeyLRTNMCYTFLZOLZ-UHFFFAOYSA-N
XLogP4.65
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 172562971
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
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-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
N-[(1S)-1-[2-[5-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507575
N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167507687
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216
N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 166878645
3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163485794

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 172562978) is N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1cc(-c2ccccn2)ncn1.
What is the InChIKey of N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LRTNMCYTFLZOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N7O/c1-12(34-20(36)13-6-14(21(23,24)25)8-15(7-13)22(26,27)28)19-32-11-33-35(19)18-9-17(30-10-31-18)16-4-2-3-5-29-16/h2-12H,1H3,(H,34,36).
What are the key properties of N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 507.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 172562978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).