N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide

C16H13ClF3N7O — CID 33106435

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C16H13ClF3N7O/c17-12-7-11(16(18,19)20)8-23-14(12)21-5-6-22-15(28)10-3-1-9(2-4-10)13-24-26-27-25-13/h1-4,7-8H,5-6H2,(H,21,23)(H,22,28)(H,24,25,26,27)
InChIKeyCCRUIFZRPBPHST-UHFFFAOYSA-N
MW411.78 g/mol
LogP2.78
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 33106435) has the molecular formula C16H13ClF3N7O and a molecular weight of 411.78 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
PubChem CID33106435
Molecular FormulaC16H13ClF3N7O
Molecular Weight411.78 g/mol
Exact Mass411.08
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C16H13ClF3N7O/c17-12-7-11(16(18,19)20)8-23-14(12)21-5-6-22-15(28)10-3-1-9(2-4-10)13-24-26-27-25-13/h1-4,7-8H,5-6H2,(H,21,23)(H,22,28)(H,24,25,26,27)
InChIKeyCCRUIFZRPBPHST-UHFFFAOYSA-N
XLogP2.78
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2H-benzotriazole-5-carboxamide
CID 32642523
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]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
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]-3-(methylsulfonylmethyl)benzamide
CID 27888872
2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045
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]-3-phenylimidazole-4-carboxamide
CID 27888825
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 142503751
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide (CID 33106435) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CCRUIFZRPBPHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N7O/c17-12-7-11(16(18,19)20)8-23-14(12)21-5-6-22-15(28)10-3-1-9(2-4-10)13-24-26-27-25-13/h1-4,7-8H,5-6H2,(H,21,23)(H,22,28)(H,24,25,26,27).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 411.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 33106435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).