methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

C17H13Cl2F3N2O2 — CID 3315143

IUPACmethyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=CNc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,23H,1-2H3
InChIKeyIHSBHWRENQAALW-UHFFFAOYSA-N
MW405.20 g/mol
LogP5.34
Rot. Bonds4

About methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (PubChem CID 3315143) has the molecular formula C17H13Cl2F3N2O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
PubChem CID3315143
Molecular FormulaC17H13Cl2F3N2O2
Molecular Weight405.20 g/mol
Exact Mass404.03
IUPAC Namemethyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)C(=CNc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,23H,1-2H3
InChIKeyIHSBHWRENQAALW-UHFFFAOYSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.20
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3850728
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
CID 3753340
methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 6517584
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
CID 4586234
2-(3-chloro-2-methylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 155452506
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
CID 1484483
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[(3,4-dichlorophenyl)carbamoyloxyimino]acetate
CID 53396587
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
CID 75364813

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (CID 3315143) is methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is COC(=O)C(=CNc1cccc(Cl)c1C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is IHSBHWRENQAALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2/c1-9-12(18)4-3-5-14(9)23-8-11(16(25)26-2)15-13(19)6-10(7-24-15)17(20,21)22/h3-8,23H,1-2H3.
What are the key properties of methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 405.20 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 3315143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).