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

C21H28F3N3O5 — CID 172549881

IUPAC(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(C)C(=O)CN(CCOC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O5/c1-26(10-12-31-2)20(30)15-27(11-13-32-3)19(29)14-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-15H2,1-3H3,(H,25,28)/b9-6+
InChIKeyWIPUYGZXGYZQHK-RMKNXTFCSA-N
MW459.47 g/mol
LogP1.41
Rot. Bonds12

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

(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 172549881) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID172549881
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOCCN(C)C(=O)CN(CCOC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N3O5/c1-26(10-12-31-2)20(30)15-27(11-13-32-3)19(29)14-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-15H2,1-3H3,(H,25,28)/b9-6+
InChIKeyWIPUYGZXGYZQHK-RMKNXTFCSA-N
XLogP1.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230
(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-[(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-[1-methoxypropan-2-yl(pyridin-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734300
(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)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
(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
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
4-methoxy-N,N-dimethyl-3-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 60537517

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 172549881) is (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is COCCN(C)C(=O)CN(CCOC)C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WIPUYGZXGYZQHK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H28F3N3O5/c1-26(10-12-31-2)20(30)15-27(11-13-32-3)19(29)14-25-18(28)9-6-16-4-7-17(8-5-16)21(22,23)24/h4-9H,10-15H2,1-3H3,(H,25,28)/b9-6+.
What are the key properties of (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 459.47 g/mol, XLogP of 1.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-methoxyethyl-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 172549881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).