(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide

C19H18ClF3N2O3 — CID 55717356

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
SMILESCOCCOc1ncccc1CNC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O3/c1-27-9-10-28-18-14(3-2-8-24-18)12-25-17(26)7-4-13-11-15(19(21,22)23)5-6-16(13)20/h2-8,11H,9-10,12H2,1H3,(H,25,26)/b7-4+
InChIKeyIWXXOLAYFNASFR-QPJJXVBHSA-N
MW414.81 g/mol
LogP4.11
Rot. Bonds8

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 55717356) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID55717356
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
SMILESCOCCOc1ncccc1CNC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O3/c1-27-9-10-28-18-14(3-2-8-24-18)12-25-17(26)7-4-13-11-15(19(21,22)23)5-6-16(13)20/h2-8,11H,9-10,12H2,1H3,(H,25,26)/b7-4+
InChIKeyIWXXOLAYFNASFR-QPJJXVBHSA-N
XLogP4.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
N-[(2-butoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52760208
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
2-methoxyethyl N-[3-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]phenyl]carbamate
CID 76870565
(E)-3-(2,4-dimethylphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide
CID 46585283
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
N-[(2-butoxy-3-pyridinyl)methyl]but-2-enamide
CID 126809112
(E)-3-(3,4-dichlorophenyl)-N-[2-(2-methoxyethoxy)-3-pyridinyl]prop-2-enamide
CID 56500151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide (CID 55717356) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide is COCCOc1ncccc1CNC(=O)/C=C/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is IWXXOLAYFNASFR-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c1-27-9-10-28-18-14(3-2-8-24-18)12-25-17(26)7-4-13-11-15(19(21,22)23)5-6-16(13)20/h2-8,11H,9-10,12H2,1H3,(H,25,26)/b7-4+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 414.81 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 55717356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).