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

C22H18F5N3O3 — CID 167794576

IUPAC(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OC(F)F)C(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C22H18F5N3O3/c23-21(24)33-19-4-2-1-3-14(19)11-15(13-28)20(31)29-18-6-5-16(12-17(18)22(25,26)27)30-7-9-32-10-8-30/h1-6,11-12,21H,7-10H2,(H,29,31)/b15-11+
InChIKeyZNRVSYLTWRSCSQ-RVDMUPIBSA-N
MW467.39 g/mol
LogP4.69
Rot. Bonds6

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

(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 167794576) has the molecular formula C22H18F5N3O3 and a molecular weight of 467.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID167794576
Molecular FormulaC22H18F5N3O3
Molecular Weight467.39 g/mol
Exact Mass467.13
IUPAC Name(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1OC(F)F)C(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C22H18F5N3O3/c23-21(24)33-19-4-2-1-3-14(19)11-15(13-28)20(31)29-18-6-5-16(12-17(18)22(25,26)27)30-7-9-32-10-8-30/h1-6,11-12,21H,7-10H2,(H,29,31)/b15-11+
InChIKeyZNRVSYLTWRSCSQ-RVDMUPIBSA-N
XLogP4.69
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.69
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

N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 74274310
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2,4-dimorpholin-4-ylphenyl)prop-2-enamide
CID 16598411
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785
2-cyano-3-(4-morpholin-4-ylphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 3421130
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 3654174
(E)-2-cyano-3-(2-prop-2-enoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27103075
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(Z)-N-benzyl-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2351623
3-[2-(difluoromethoxy)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4800632
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
(E)-2-cyano-3-[4-(2-morpholin-4-ylethoxy)phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 17379835

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 167794576) is (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccccc1OC(F)F)C(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZNRVSYLTWRSCSQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H18F5N3O3/c23-21(24)33-19-4-2-1-3-14(19)11-15(13-28)20(31)29-18-6-5-16(12-17(18)22(25,26)27)30-7-9-32-10-8-30/h1-6,11-12,21H,7-10H2,(H,29,31)/b15-11+.
What are the key properties of (E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 467.39 g/mol, XLogP of 4.69, 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-[2-(difluoromethoxy)phenyl]-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 167794576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).