(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H24F3N3O3 — CID 176734300

IUPAC(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCC(C)N(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O3/c1-16(15-31-2)28(14-19-5-3-4-12-26-19)21(30)13-27-20(29)11-8-17-6-9-18(10-7-17)22(23,24)25/h3-12,16H,13-15H2,1-2H3,(H,27,29)/b11-8+
InChIKeyMFYPKMWYQVNMIS-DHZHZOJOSA-N
MW435.45 g/mol
LogP3.29
Rot. Bonds9

About (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734300) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734300
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCC(C)N(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N3O3/c1-16(15-31-2)28(14-19-5-3-4-12-26-19)21(30)13-27-20(29)11-8-17-6-9-18(10-7-17)22(23,24)25/h3-12,16H,13-15H2,1-2H3,(H,27,29)/b11-8+
InChIKeyMFYPKMWYQVNMIS-DHZHZOJOSA-N
XLogP3.29
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.29
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-[(3-chloro-2-pyridinyl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734272
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(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-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 8895534
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734344
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
(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-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734300) is (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCC(C)N(Cc1ccccn1)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is MFYPKMWYQVNMIS-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-16(15-31-2)28(14-19-5-3-4-12-26-19)21(30)13-27-20(29)11-8-17-6-9-18(10-7-17)22(23,24)25/h3-12,16H,13-15H2,1-2H3,(H,27,29)/b11-8+.
What are the key properties of (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 435.45 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).