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

C23H24ClF3N4O4 — CID 129111876

IUPAC3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
SMILESCCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C23H24ClF3N4O4/c1-2-28-20-19(21(33)29-11-4-12-32)31(14-15-7-9-16(24)10-8-15)22(30-20)34-17-5-3-6-18(13-17)35-23(25,26)27/h3,5-10,13,28,32H,2,4,11-12,14H2,1H3,(H,29,33)
InChIKeyMTLDYSCZUITKAS-UHFFFAOYSA-N
MW512.92 g/mol
LogP4.82
Rot. Bonds11

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

3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (PubChem CID 129111876) has the molecular formula C23H24ClF3N4O4 and a molecular weight of 512.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
PubChem CID129111876
Molecular FormulaC23H24ClF3N4O4
Molecular Weight512.92 g/mol
Exact Mass512.14
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
SMILESCCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO
InChIInChI=1S/C23H24ClF3N4O4/c1-2-28-20-19(21(33)29-11-4-12-32)31(14-15-7-9-16(24)10-8-15)22(30-20)34-17-5-3-6-18(13-17)35-23(25,26)27/h3,5-10,13,28,32H,2,4,11-12,14H2,1H3,(H,29,33)
InChIKeyMTLDYSCZUITKAS-UHFFFAOYSA-N
XLogP4.82
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide (CID 129111876) is 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is CCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCCO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
The InChIKey is MTLDYSCZUITKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O4/c1-2-28-20-19(21(33)29-11-4-12-32)31(14-15-7-9-16(24)10-8-15)22(30-20)34-17-5-3-6-18(13-17)35-23(25,26)27/h3,5-10,13,28,32H,2,4,11-12,14H2,1H3,(H,29,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide has a molecular weight of 512.92 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide is sourced from PubChem (CID 129111876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).