N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide

C21H20F3N3O3 — CID 39502934

IUPACN-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)13-30-19-11-15(9-10-25-19)12-26-18(28)8-3-14-1-4-16(5-2-14)20(29)27-17-6-7-17/h1-5,8-11,17H,6-7,12-13H2,(H,26,28)(H,27,29)/b8-3+
InChIKeyBSKUUJUAYVIFSJ-FPYGCLRLSA-N
MW419.40 g/mol
LogP3.24
Rot. Bonds8

About N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide (PubChem CID 39502934) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
PubChem CID39502934
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)13-30-19-11-15(9-10-25-19)12-26-18(28)8-3-14-1-4-16(5-2-14)20(29)27-17-6-7-17/h1-5,8-11,17H,6-7,12-13H2,(H,26,28)(H,27,29)/b8-3+
InChIKeyBSKUUJUAYVIFSJ-FPYGCLRLSA-N
XLogP3.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyridine-4-carboxamide
CID 39503685
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39501542
3-(4-chlorophenyl)-N-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 72689438
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39502476
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 55697987
1-amino-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119847030
(E)-N-[(2-methoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 55531534
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
2-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]cyclopentane-1-carboxamide
CID 110014086
methyl N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
CID 171787356
1-(6-methyl-1,1-dioxothian-3-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 132972743
5-(cyclopropylsulfamoyl)-2-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]benzamide
CID 39502349

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide (CID 39502934) is N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide?
The InChIKey is BSKUUJUAYVIFSJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)13-30-19-11-15(9-10-25-19)12-26-18(28)8-3-14-1-4-16(5-2-14)20(29)27-17-6-7-17/h1-5,8-11,17H,6-7,12-13H2,(H,26,28)(H,27,29)/b8-3+.
What are the key properties of N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide has a molecular weight of 419.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 39502934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).