3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C23H24ClF3N4O3 — CID 130445353

IUPAC3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCNc1nc(Cc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C23H24ClF3N4O3/c1-28-21-20(22(33)29-10-3-11-32)31(14-15-6-8-17(24)9-7-15)19(30-21)13-16-4-2-5-18(12-16)34-23(25,26)27/h2,4-9,12,28,32H,3,10-11,13-14H2,1H3,(H,29,33)
InChIKeyUIXBPLIKJPKQBB-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.23
Rot. Bonds10

About 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 130445353) has the molecular formula C23H24ClF3N4O3 and a molecular weight of 496.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
PubChem CID130445353
Molecular FormulaC23H24ClF3N4O3
Molecular Weight496.92 g/mol
Exact Mass496.15
IUPAC Name3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCNc1nc(Cc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C23H24ClF3N4O3/c1-28-21-20(22(33)29-10-3-11-32)31(14-15-6-8-17(24)9-7-15)19(30-21)13-16-4-2-5-18(12-16)34-23(25,26)27/h2,4-9,12,28,32H,3,10-11,13-14H2,1H3,(H,29,33)
InChIKeyUIXBPLIKJPKQBB-UHFFFAOYSA-N
XLogP4.23
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 130445353) is 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is CNc1nc(Cc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is UIXBPLIKJPKQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-28-21-20(22(33)29-10-3-11-32)31(14-15-6-8-17(24)9-7-15)19(30-21)13-16-4-2-5-18(12-16)34-23(25,26)27/h2,4-9,12,28,32H,3,10-11,13-14H2,1H3,(H,29,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 496.92 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 130445353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).