(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C21H21ClF3N3O3 — CID 176734272

IUPAC(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1ncccc1Cl)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-12-11-28(14-18-17(22)3-2-10-26-18)20(30)13-27-19(29)9-6-15-4-7-16(8-5-15)21(23,24)25/h2-10H,11-14H2,1H3,(H,27,29)/b9-6+
InChIKeyLLEMRKWPVBUHLP-RMKNXTFCSA-N
MW455.86 g/mol
LogP3.56
Rot. Bonds9

About (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734272) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734272
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(Cc1ncccc1Cl)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF3N3O3/c1-31-12-11-28(14-18-17(22)3-2-10-26-18)20(30)13-27-19(29)9-6-15-4-7-16(8-5-15)21(23,24)25/h2-10H,11-14H2,1H3,(H,27,29)/b9-6+
InChIKeyLLEMRKWPVBUHLP-RMKNXTFCSA-N
XLogP3.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 172549881
(E)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734274
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734300
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55717356
N-[2-[4-chloro-2-methoxy-N-methyl-3-[(2-methylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 57081014
(E)-N-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-[(1-fluorocyclopropyl)methyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734373
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-3-(3,4-dichlorophenyl)-N-[2-(2-methoxyethoxy)-3-pyridinyl]prop-2-enamide
CID 56500151
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734272) is (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(Cc1ncccc1Cl)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LLEMRKWPVBUHLP-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-31-12-11-28(14-18-17(22)3-2-10-26-18)20(30)13-27-19(29)9-6-15-4-7-16(8-5-15)21(23,24)25/h2-10H,11-14H2,1H3,(H,27,29)/b9-6+.
What are the key properties of (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 455.86 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).