N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide

C15H12ClF3N6O — CID 32642523

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H12ClF3N6O/c16-10-6-9(15(17,18)19)7-22-13(10)20-3-4-21-14(26)8-1-2-11-12(5-8)24-25-23-11/h1-2,5-7H,3-4H2,(H,20,22)(H,21,26)(H,23,24,25)
InChIKeyVCMZWLPQOLDAHA-UHFFFAOYSA-N
MW384.75 g/mol
LogP2.87
Rot. Bonds5

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 32642523) has the molecular formula C15H12ClF3N6O and a molecular weight of 384.75 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID32642523
Molecular FormulaC15H12ClF3N6O
Molecular Weight384.75 g/mol
Exact Mass384.07
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc2n[nH]nc2c1
InChIInChI=1S/C15H12ClF3N6O/c16-10-6-9(15(17,18)19)7-22-13(10)20-3-4-21-14(26)8-1-2-11-12(5-8)24-25-23-11/h1-2,5-7H,3-4H2,(H,20,22)(H,21,26)(H,23,24,25)
InChIKeyVCMZWLPQOLDAHA-UHFFFAOYSA-N
XLogP2.87
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.75
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 33106435
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27888872
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503793
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 32643056
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-phenylimidazole-4-carboxamide
CID 27888825
2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045
N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46593147
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 142503751

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide (CID 32642523) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is VCMZWLPQOLDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N6O/c16-10-6-9(15(17,18)19)7-22-13(10)20-3-4-21-14(26)8-1-2-11-12(5-8)24-25-23-11/h1-2,5-7H,3-4H2,(H,20,22)(H,21,26)(H,23,24,25).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 384.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 32642523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).