4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile

C19H13Cl2F3N4OS — CID 44554232

IUPAC4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4OS/c20-10-1-2-11(13(21)7-10)15-12(8-25)18(28-3-5-29-6-4-28)30-16(15)17-26-9-14(27-17)19(22,23)24/h1-2,7,9H,3-6H2,(H,26,27)
InChIKeyTXECPDRABVGDEZ-UHFFFAOYSA-N
MW473.31 g/mol
LogP5.84
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile (PubChem CID 44554232) has the molecular formula C19H13Cl2F3N4OS and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile
PubChem CID44554232
Molecular FormulaC19H13Cl2F3N4OS
Molecular Weight473.31 g/mol
Exact Mass472.01
IUPAC Name4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl2F3N4OS/c20-10-1-2-11(13(21)7-10)15-12(8-25)18(28-3-5-29-6-4-28)30-16(15)17-26-9-14(27-17)19(22,23)24/h1-2,7,9H,3-6H2,(H,26,27)
InChIKeyTXECPDRABVGDEZ-UHFFFAOYSA-N
XLogP5.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile (CID 44554232) is 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(-c2ncc(C(F)(F)F)[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile?
The InChIKey is TXECPDRABVGDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4OS/c20-10-1-2-11(13(21)7-10)15-12(8-25)18(28-3-5-29-6-4-28)30-16(15)17-26-9-14(27-17)19(22,23)24/h1-2,7,9H,3-6H2,(H,26,27).
What are the key properties of 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile has a molecular weight of 473.31 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-morpholin-4-yl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 44554232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).