3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide

C26H22F4N4OS — CID 71117437

IUPAC3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2c(C)nc(SCc3c(F)ccc(F)c3F)n2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H22F4N4OS/c1-15-12-17(10-11-31-15)13-33(3)25(35)24-16(2)32-26(34(24)19-6-4-18(27)5-7-19)36-14-20-21(28)8-9-22(29)23(20)30/h4-12H,13-14H2,1-3H3
InChIKeySTNPMAKADCUADD-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.01
Rot. Bonds7

About 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide

3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide (PubChem CID 71117437) has the molecular formula C26H22F4N4OS and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
PubChem CID71117437
Molecular FormulaC26H22F4N4OS
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Name3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2c(C)nc(SCc3c(F)ccc(F)c3F)n2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H22F4N4OS/c1-15-12-17(10-11-31-15)13-33(3)25(35)24-16(2)32-26(34(24)19-6-4-18(27)5-7-19)36-14-20-21(28)8-9-22(29)23(20)30/h4-12H,13-14H2,1-3H3
InChIKeySTNPMAKADCUADD-UHFFFAOYSA-N
XLogP6.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide (CID 71117437) is 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide is Cc1cc(CN(C)C(=O)c2c(C)nc(SCc3c(F)ccc(F)c3F)n2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?
The InChIKey is STNPMAKADCUADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4OS/c1-15-12-17(10-11-31-15)13-33(3)25(35)24-16(2)32-26(34(24)19-6-4-18(27)5-7-19)36-14-20-21(28)8-9-22(29)23(20)30/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide?
3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N,5-dimethyl-N-[(2-methyl-4-pyridinyl)methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide is sourced from PubChem (CID 71117437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).