methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate

C16H9ClF6N2O2 — CID 3753340

IUPACmethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(F)c(F)c1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H9ClF6N2O2/c1-27-15(26)8(6-24-11-3-2-10(18)12(19)13(11)20)14-9(17)4-7(5-25-14)16(21,22)23/h2-6,24H,1H3
InChIKeyMCWUYIFJKFBLQF-UHFFFAOYSA-N
MW410.70 g/mol
LogP4.80
Rot. Bonds4

About methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate

methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate (PubChem CID 3753340) has the molecular formula C16H9ClF6N2O2 and a molecular weight of 410.70 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
PubChem CID3753340
Molecular FormulaC16H9ClF6N2O2
Molecular Weight410.70 g/mol
Exact Mass410.03
IUPAC Namemethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(F)c(F)c1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H9ClF6N2O2/c1-27-15(26)8(6-24-11-3-2-10(18)12(19)13(11)20)14-9(17)4-7(5-25-14)16(21,22)23/h2-6,24H,1H3
InChIKeyMCWUYIFJKFBLQF-UHFFFAOYSA-N
XLogP4.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3315143
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-[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
methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
CID 4586234
[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino] N-(2,4-dichlorophenyl)carbamate
CID 3839688
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide;formic acid
CID 67467045

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate?
The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate (CID 3753340) is methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate.
What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate?
The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate is COC(=O)C(=CNc1ccc(F)c(F)c1F)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate?
The InChIKey is MCWUYIFJKFBLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N2O2/c1-27-15(26)8(6-24-11-3-2-10(18)12(19)13(11)20)14-9(17)4-7(5-25-14)16(21,22)23/h2-6,24H,1H3.
What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate?
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate has a molecular weight of 410.70 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate is sourced from PubChem (CID 3753340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).