3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide

C17H12Cl2F3N5O — CID 171772649

IUPAC3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(Cl)ccc1-n1nccn1
InChIInChI=1S/C17H12Cl2F3N5O/c1-9(15-13(2-3-14(19)26-15)27-23-4-5-24-27)25-16(28)10-6-11(17(20,21)22)8-12(18)7-10/h2-9H,1H3,(H,25,28)
InChIKeyDGARCZKAGNKIBU-UHFFFAOYSA-N
MW430.22 g/mol
LogP4.48
Rot. Bonds4

About 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 171772649) has the molecular formula C17H12Cl2F3N5O and a molecular weight of 430.22 g/mol. Its IUPAC name is 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID171772649
Molecular FormulaC17H12Cl2F3N5O
Molecular Weight430.22 g/mol
Exact Mass429.04
IUPAC Name3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(Cl)ccc1-n1nccn1
InChIInChI=1S/C17H12Cl2F3N5O/c1-9(15-13(2-3-14(19)26-15)27-23-4-5-24-27)25-16(28)10-6-11(17(20,21)22)8-12(18)7-10/h2-9H,1H3,(H,25,28)
InChIKeyDGARCZKAGNKIBU-UHFFFAOYSA-N
XLogP4.48
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide (CID 171772649) is 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1nc(Cl)ccc1-n1nccn1.
What is the InChIKey of 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DGARCZKAGNKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N5O/c1-9(15-13(2-3-14(19)26-15)27-23-4-5-24-27)25-16(28)10-6-11(17(20,21)22)8-12(18)7-10/h2-9H,1H3,(H,25,28).
What are the key properties of 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 430.22 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[6-chloro-3-(triazol-2-yl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171772649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).