4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

C20H18ClF3N2O2 — CID 46541711

IUPAC4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O2/c1-26(2)19(28)14-5-3-13(4-6-14)12-25-18(27)10-7-15-11-16(20(22,23)24)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-7+
InChIKeyIARKNRZQVVACLC-JXMROGBWSA-N
MW410.82 g/mol
LogP4.39
Rot. Bonds5

About 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 46541711) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID46541711
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C20H18ClF3N2O2/c1-26(2)19(28)14-5-3-13(4-6-14)12-25-18(27)10-7-15-11-16(20(22,23)24)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-7+
InChIKeyIARKNRZQVVACLC-JXMROGBWSA-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

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 33257278
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55717356

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide (CID 46541711) is 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CNC(=O)/C=C/c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is IARKNRZQVVACLC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-26(2)19(28)14-5-3-13(4-6-14)12-25-18(27)10-7-15-11-16(20(22,23)24)8-9-17(15)21/h3-11H,12H2,1-2H3,(H,25,27)/b10-7+.
What are the key properties of 4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide 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-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 46541711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).