N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide

C22H16BrF5N6O — CID 155101402

IUPACN-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nc(Br)nn1-c1ccc(C#N)cn1
InChIInChI=1S/C22H16BrF5N6O/c1-11(18-32-20(23)33-34(18)17-5-2-12(9-29)10-30-17)31-19(35)13-6-15(21(24,25)14-3-4-14)8-16(7-13)22(26,27)28/h2,5-8,10-11,14H,3-4H2,1H3,(H,31,35)
InChIKeyDGEWZNLBSMWCPJ-UHFFFAOYSA-N
MW555.31 g/mol
LogP5.31
Rot. Bonds6

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

N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 155101402) has the molecular formula C22H16BrF5N6O and a molecular weight of 555.31 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
PubChem CID155101402
Molecular FormulaC22H16BrF5N6O
Molecular Weight555.31 g/mol
Exact Mass554.05
IUPAC NameN-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nc(Br)nn1-c1ccc(C#N)cn1
InChIInChI=1S/C22H16BrF5N6O/c1-11(18-32-20(23)33-34(18)17-5-2-12(9-29)10-30-17)31-19(35)13-6-15(21(24,25)14-3-4-14)8-16(7-13)22(26,27)28/h2,5-8,10-11,14H,3-4H2,1H3,(H,31,35)
InChIKeyDGEWZNLBSMWCPJ-UHFFFAOYSA-N
XLogP5.31
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)C2CC2)c1)c1nc(Br)nn1-c1ccc(C#N)cn1.
What is the InChIKey of N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DGEWZNLBSMWCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF5N6O/c1-11(18-32-20(23)33-34(18)17-5-2-12(9-29)10-30-17)31-19(35)13-6-15(21(24,25)14-3-4-14)8-16(7-13)22(26,27)28/h2,5-8,10-11,14H,3-4H2,1H3,(H,31,35).
What are the key properties of N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide?
N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 555.31 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 155101402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).