(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C23H22F3N3O3 — CID 17379837

IUPAC(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1CN1CCOCC1
InChIInChI=1S/C23H22F3N3O3/c1-31-21-7-6-16(13-18(21)15-29-8-10-32-11-9-29)12-17(14-27)22(30)28-20-5-3-2-4-19(20)23(24,25)26/h2-7,12-13H,8-11,15H2,1H3,(H,28,30)/b17-12+
InChIKeyDLBPQFFQDQCAFK-SFQUDFHCSA-N
MW445.44 g/mol
LogP4.09
Rot. Bonds6

About (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 17379837) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID17379837
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1CN1CCOCC1
InChIInChI=1S/C23H22F3N3O3/c1-31-21-7-6-16(13-18(21)15-29-8-10-32-11-9-29)12-17(14-27)22(30)28-20-5-3-2-4-19(20)23(24,25)26/h2-7,12-13H,8-11,15H2,1H3,(H,28,30)/b17-12+
InChIKeyDLBPQFFQDQCAFK-SFQUDFHCSA-N
XLogP4.09
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(E)-2-cyano-N-[2-(trifluoromethyl)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 27103001
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 46799380
(E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 6049053
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 73383162
(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 21231395
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 17379837) is (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1CN1CCOCC1.
What is the InChIKey of (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DLBPQFFQDQCAFK-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-31-21-7-6-16(13-18(21)15-29-8-10-32-11-9-29)12-17(14-27)22(30)28-20-5-3-2-4-19(20)23(24,25)26/h2-7,12-13H,8-11,15H2,1H3,(H,28,30)/b17-12+.
What are the key properties of (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 445.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).