4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

C20H18ClF3N2O2 — CID 8966787

IUPAC4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18ClF3N2O2/c1-25-19(28)15-7-3-14(4-8-15)12-26(2)18(27)10-6-13-5-9-17(21)16(11-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+
InChIKeyKZALZANEMNXHNQ-UXBLZVDNSA-N
MW410.82 g/mol
LogP4.39
Rot. Bonds5

About 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide

4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8966787) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8966787
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18ClF3N2O2/c1-25-19(28)15-7-3-14(4-8-15)12-26(2)18(27)10-6-13-5-9-17(21)16(11-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+
InChIKeyKZALZANEMNXHNQ-UXBLZVDNSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846661
4-[[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966120
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 75981221
4-[[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966362
4-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967943
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743
4-[[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8967021
4-[[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966182
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
4-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966677

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide (CID 8966787) is 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is KZALZANEMNXHNQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-25-19(28)15-7-3-14(4-8-15)12-26(2)18(27)10-6-13-5-9-17(21)16(11-13)20(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)/b10-6+.
What are the key properties of 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 410.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8966787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).