methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

C17H12ClF3N2O4 — CID 6517584

IUPACmethyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc2c(c1)OCO2)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O4/c1-25-16(24)11(15-12(18)4-9(6-23-15)17(19,20)21)7-22-10-2-3-13-14(5-10)27-8-26-13/h2-7,22H,8H2,1H3/b11-7-
InChIKeyIFVRKSQUDVVAFM-XFFZJAGNSA-N
MW400.74 g/mol
LogP4.11
Rot. Bonds4

About methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate

methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (PubChem CID 6517584) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
PubChem CID6517584
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Namemethyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C\Nc1ccc2c(c1)OCO2)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12ClF3N2O4/c1-25-16(24)11(15-12(18)4-9(6-23-15)17(19,20)21)7-22-10-2-3-13-14(5-10)27-8-26-13/h2-7,22H,8H2,1H3/b11-7-
InChIKeyIFVRKSQUDVVAFM-XFFZJAGNSA-N
XLogP4.11
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate (CID 6517584) is methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is COC(=O)/C(=C\Nc1ccc2c(c1)OCO2)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is IFVRKSQUDVVAFM-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c1-25-16(24)11(15-12(18)4-9(6-23-15)17(19,20)21)7-22-10-2-3-13-14(5-10)27-8-26-13/h2-7,22H,8H2,1H3/b11-7-.
What are the key properties of methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate?
methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 400.74 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 6517584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).