3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide

C24H24ClF3N4O4S — CID 144762196

IUPAC3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide
SMILESCN(CCCO)C(=O)c1c(N(C)C=O)nc(Sc2cccc(OC(F)(F)F)c2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF3N4O4S/c1-30(11-4-12-33)22(35)20-21(31(2)15-34)29-23(32(20)14-16-7-9-17(25)10-8-16)37-19-6-3-5-18(13-19)36-24(26,27)28/h3,5-10,13,15,33H,4,11-12,14H2,1-2H3
InChIKeyZNBJUQOJUBLWRT-UHFFFAOYSA-N
MW556.99 g/mol
LogP4.68
Rot. Bonds11

About 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide (PubChem CID 144762196) has the molecular formula C24H24ClF3N4O4S and a molecular weight of 556.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide
PubChem CID144762196
Molecular FormulaC24H24ClF3N4O4S
Molecular Weight556.99 g/mol
Exact Mass556.12
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide
SMILESCN(CCCO)C(=O)c1c(N(C)C=O)nc(Sc2cccc(OC(F)(F)F)c2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClF3N4O4S/c1-30(11-4-12-33)22(35)20-21(31(2)15-34)29-23(32(20)14-16-7-9-17(25)10-8-16)37-19-6-3-5-18(13-19)36-24(26,27)28/h3,5-10,13,15,33H,4,11-12,14H2,1-2H3
InChIKeyZNBJUQOJUBLWRT-UHFFFAOYSA-N
XLogP4.68
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide (CID 144762196) is 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide is CN(CCCO)C(=O)c1c(N(C)C=O)nc(Sc2cccc(OC(F)(F)F)c2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide?
The InChIKey is ZNBJUQOJUBLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4S/c1-30(11-4-12-33)22(35)20-21(31(2)15-34)29-23(32(20)14-16-7-9-17(25)10-8-16)37-19-6-3-5-18(13-19)36-24(26,27)28/h3,5-10,13,15,33H,4,11-12,14H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide has a molecular weight of 556.99 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[formyl(methyl)amino]-N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethoxy)phenyl]sulfanylimidazole-4-carboxamide is sourced from PubChem (CID 144762196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).