(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide

C20H18ClF3N6O — CID 27163370

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18ClF3N6O/c21-17-10-15(20(22,23)24)11-27-19(17)26-9-8-25-18(31)7-6-16-13-30(29-28-16)12-14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,25,31)(H,26,27)/b7-6+
InChIKeyYOWNNLWRIXTBTM-VOTSOKGWSA-N
MW450.85 g/mol
LogP3.64
Rot. Bonds8

About (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide (PubChem CID 27163370) has the molecular formula C20H18ClF3N6O and a molecular weight of 450.85 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
PubChem CID27163370
Molecular FormulaC20H18ClF3N6O
Molecular Weight450.85 g/mol
Exact Mass450.12
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18ClF3N6O/c21-17-10-15(20(22,23)24)11-27-19(17)26-9-8-25-18(31)7-6-16-13-30(29-28-16)12-14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,25,31)(H,26,27)/b7-6+
InChIKeyYOWNNLWRIXTBTM-VOTSOKGWSA-N
XLogP3.64
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
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-(trifluoromethyl)benzamide
CID 27888731
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
2-chloro-N-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]benzamide
CID 27888885
(E)-3-(1-benzyltriazol-4-yl)-N-(3-ethylpent-1-yn-3-yl)prop-2-enamide
CID 17422725
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 26688838
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
2-aminooxy-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide;hydrochloride
CID 18526045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide (CID 27163370) is (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nn1)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The InChIKey is YOWNNLWRIXTBTM-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H18ClF3N6O/c21-17-10-15(20(22,23)24)11-27-19(17)26-9-8-25-18(31)7-6-16-13-30(29-28-16)12-14-4-2-1-3-5-14/h1-7,10-11,13H,8-9,12H2,(H,25,31)(H,26,27)/b7-6+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide has a molecular weight of 450.85 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 27163370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).