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

C19H12F6N6O2 — CID 162502479

IUPACN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C19H12F6N6O2/c1-10(16-28-9-31(30-16)15-3-2-11(7-26)8-27-15)29-17(32)12-4-13(18(20,21)22)6-14(5-12)33-19(23,24)25/h2-6,8-10H,1H3,(H,29,32)
InChIKeySOPVFVSCMQVMFN-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.94
Rot. Bonds5

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

N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide (PubChem CID 162502479) has the molecular formula C19H12F6N6O2 and a molecular weight of 470.33 g/mol. Its IUPAC name is N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
PubChem CID162502479
Molecular FormulaC19H12F6N6O2
Molecular Weight470.33 g/mol
Exact Mass470.09
IUPAC NameN-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C19H12F6N6O2/c1-10(16-28-9-31(30-16)15-3-2-11(7-26)8-27-15)29-17(32)12-4-13(18(20,21)22)6-14(5-12)33-19(23,24)25/h2-6,8-10H,1H3,(H,29,32)
InChIKeySOPVFVSCMQVMFN-UHFFFAOYSA-N
XLogP3.94
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 162502500
N-[1-[1-[5-(difluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfonyl)benzamide
CID 164791718
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
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-[(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-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 167677596
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-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155101402
N-[1-[1-[5-(2,2-difluoroethoxy)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164732686
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 167323608

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide (CID 162502479) is N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(OC(F)(F)F)cc(C(F)(F)F)c1)c1ncn(-c2ccc(C#N)cn2)n1.
What is the InChIKey of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is SOPVFVSCMQVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6O2/c1-10(16-28-9-31(30-16)15-3-2-11(7-26)8-27-15)29-17(32)12-4-13(18(20,21)22)6-14(5-12)33-19(23,24)25/h2-6,8-10H,1H3,(H,29,32).
What are the key properties of N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide?
N-[1-[1-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 470.33 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-(trifluoromethoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162502479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).