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

C19H13F8N5O4S — CID 164791718

IUPACN-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1)c1ncn(-c2ccc(OC(F)F)cn2)n1
InChIInChI=1S/C19H13F8N5O4S/c1-9(15-29-8-32(31-15)14-3-2-12(7-28-14)36-17(20)21)30-16(33)10-4-11(18(22,23)24)6-13(5-10)37(34,35)19(25,26)27/h2-9,17H,1H3,(H,30,33)
InChIKeyYBEHKTJFJCPLPL-UHFFFAOYSA-N
MW559.40 g/mol
LogP4.07
Rot. Bonds7

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

N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide (PubChem CID 164791718) has the molecular formula C19H13F8N5O4S and a molecular weight of 559.40 g/mol. Its IUPAC name is N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide
PubChem CID164791718
Molecular FormulaC19H13F8N5O4S
Molecular Weight559.40 g/mol
Exact Mass559.06
IUPAC NameN-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1)c1ncn(-c2ccc(OC(F)F)cn2)n1
InChIInChI=1S/C19H13F8N5O4S/c1-9(15-29-8-32(31-15)14-3-2-12(7-28-14)36-17(20)21)30-16(33)10-4-11(18(22,23)24)6-13(5-10)37(34,35)19(25,26)27/h2-9,17H,1H3,(H,30,33)
InChIKeyYBEHKTJFJCPLPL-UHFFFAOYSA-N
XLogP4.07
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164732686
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-[1-[1-(3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)benzamide
CID 162468582
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978
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
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 162502500
1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 133424223
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 156742124
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
3-chloro-N-[(1S)-1-[2-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]propyl]-5-(trifluoromethyl)benzamide
CID 164936072

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide (CID 164791718) is N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1)c1ncn(-c2ccc(OC(F)F)cn2)n1.
What is the InChIKey of N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide?
The InChIKey is YBEHKTJFJCPLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F8N5O4S/c1-9(15-29-8-32(31-15)14-3-2-12(7-28-14)36-17(20)21)30-16(33)10-4-11(18(22,23)24)6-13(5-10)37(34,35)19(25,26)27/h2-9,17H,1H3,(H,30,33).
What are the key properties of N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide?
N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide has a molecular weight of 559.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 164791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).