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

C18H14F5N5O2 — CID 166878645

IUPACN-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC(C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F5N5O2/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2/h3-9H,1-2H3,(H,27,29)
InChIKeyNLGVWEGTZNJGFR-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.46
Rot. Bonds5

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

N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 166878645) has the molecular formula C18H14F5N5O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID166878645
Molecular FormulaC18H14F5N5O2
Molecular Weight427.33 g/mol
Exact Mass427.11
IUPAC NameN-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC(C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F5N5O2/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2/h3-9H,1-2H3,(H,27,29)
InChIKeyNLGVWEGTZNJGFR-UHFFFAOYSA-N
XLogP3.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
CID 163648730
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
CID 163604754
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 166473565
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 166878645) is N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC(C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is NLGVWEGTZNJGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N5O2/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2/h3-9H,1-2H3,(H,27,29).
What are the key properties of N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 427.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166878645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).