4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile

C26H20Cl2F3N3O2S — CID 162564659

IUPAC4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILES[H]/N=C(\CCc1ccc(C(F)(F)F)cc1)C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2F3N3O2S/c27-17-6-7-18(20(28)13-17)22-19(14-32)25(34-9-11-36-12-10-34)37-24(22)23(35)21(33)8-3-15-1-4-16(5-2-15)26(29,30)31/h1-2,4-7,13,33H,3,8-12H2/b33-21+
InChIKeyNGOZPSBPLKKSKW-QNKGDIEWSA-N
MW566.43 g/mol
LogP7.28
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 162564659) has the molecular formula C26H20Cl2F3N3O2S and a molecular weight of 566.43 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID162564659
Molecular FormulaC26H20Cl2F3N3O2S
Molecular Weight566.43 g/mol
Exact Mass565.06
IUPAC Name4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILES[H]/N=C(\CCc1ccc(C(F)(F)F)cc1)C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2F3N3O2S/c27-17-6-7-18(20(28)13-17)22-19(14-32)25(34-9-11-36-12-10-34)37-24(22)23(35)21(33)8-3-15-1-4-16(5-2-15)26(29,30)31/h1-2,4-7,13,33H,3,8-12H2/b33-21+
InChIKeyNGOZPSBPLKKSKW-QNKGDIEWSA-N
XLogP7.28
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.43
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-4-cyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 70683291
4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 44155119
4-cyano-3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155447
3-(2,4-dichlorophenyl)-4-isocyano-5-morpholin-4-yl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 58022845
4-Cyano-3-(2,4-dichlorophenyl)-5-(2-(fluoromethyl)morpholino)thiophene-2-carboxamide
CID 67072890
3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 70948391
4-cyano-3-(2,4-dichlorophenyl)-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155118
4-Cyano-3-(2,4-dichlorophenyl)-N-hydroxy-5-morpholin-4-yl-thiophene-2-carboxamide
CID 44155121
4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-yl-N-(3-propan-2-yloxypropyl)thiophene-2-carboxamide
CID 44155225
4-cyano-3-(2,4-dichlorophenyl)-N,N-dimethyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155330
N-(3-chloropropyl)-4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155444
4-Cyano-3-(2,4-dichlorophenyl)-5-morpholinothiophene-2-carboxamide
CID 44155446

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile (CID 162564659) is 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile is [H]/N=C(\CCc1ccc(C(F)(F)F)cc1)C(=O)c1sc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is NGOZPSBPLKKSKW-QNKGDIEWSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O2S/c27-17-6-7-18(20(28)13-17)22-19(14-32)25(34-9-11-36-12-10-34)37-24(22)23(35)21(33)8-3-15-1-4-16(5-2-15)26(29,30)31/h1-2,4-7,13,33H,3,8-12H2/b33-21+.
What are the key properties of 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 566.43 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-[2-imino-4-[4-(trifluoromethyl)phenyl]butanoyl]-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 162564659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).