N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide

C25H34F3N3O5S — CID 159908540

IUPACN-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide
SMILESCOc1cc(CC(C)(C)C(F)(F)F)ccc1-n1cc(C(=O)NCC2(O)CCC(C)CC2)nc1C.O=S=O
InChIInChI=1S/C25H34F3N3O3.O2S/c1-16-8-10-24(33,11-9-16)15-29-22(32)19-14-31(17(2)30-19)20-7-6-18(12-21(20)34-5)13-23(3,4)25(26,27)28;1-3-2/h6-7,12,14,16,33H,8-11,13,15H2,1-5H3,(H,29,32);
InChIKeyNWWPKIBTNIUANE-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.32
Rot. Bonds7

About N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide (PubChem CID 159908540) has the molecular formula C25H34F3N3O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide
PubChem CID159908540
Molecular FormulaC25H34F3N3O5S
Molecular Weight545.62 g/mol
Exact Mass545.22
IUPAC NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide
SMILESCOc1cc(CC(C)(C)C(F)(F)F)ccc1-n1cc(C(=O)NCC2(O)CCC(C)CC2)nc1C.O=S=O
InChIInChI=1S/C25H34F3N3O3.O2S/c1-16-8-10-24(33,11-9-16)15-29-22(32)19-14-31(17(2)30-19)20-7-6-18(12-21(20)34-5)13-23(3,4)25(26,27)28;1-3-2/h6-7,12,14,16,33H,8-11,13,15H2,1-5H3,(H,29,32);
InChIKeyNWWPKIBTNIUANE-UHFFFAOYSA-N
XLogP4.32
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-N-[(4-methylcyclohexyl)methyl]imidazole-4-carboxamide
CID 153296369
5-cyano-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide
CID 159980949
carbon dioxide;4-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole
CID 161311196
5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide;sulfur dioxide
CID 161029708
1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
CID 160964994
5-cyano-N-[(1-cyano-4-methylcyclohexyl)methyl]-2-ethyl-1-[3-methoxy-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]imidazole-4-carboxamide
CID 153296547
2-ethyl-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carboxamide
CID 153296376
N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 65119667
5-chloro-1-[5-(2,2-dimethylpropyl)-3-methoxy-2-pyridinyl]-2-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;5-cyano-N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[5-(2,2-dimethylpropyl)-3-methoxy-2-pyridinyl]-2-ethylimidazole-4-carboxamide;N-[(1-cyano-4-methylsulfonylcyclohexyl)methyl]-1-[5-(2,2-dimethylpropyl)-3-methoxy-2-pyridinyl]-2-ethyl-5-methylimidazole-4-carboxamide;1-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-2-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;1-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-2-methylimidazole-4-carboxamide;1-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-2-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide;1-[5-(2,2-dimethylpropyl)-3-methoxy-2-pyridinyl]-2-ethyl-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-5-methylimidazole-4-carboxamide;1-[5-(2,2-dimethylpropyl)-3-methoxy-2-pyridinyl]-2-ethyl-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 167575197
5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-[(1-hydroxy-4-methylsulfonylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide
CID 146287381
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-methylpyridine-2-carboxamide
CID 65118974
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxybenzamide
CID 65119825

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide?
The IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide (CID 159908540) is N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide.
What is the SMILES notation for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide?
The canonical SMILES for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide is COc1cc(CC(C)(C)C(F)(F)F)ccc1-n1cc(C(=O)NCC2(O)CCC(C)CC2)nc1C.O=S=O.
What is the InChIKey of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide?
The InChIKey is NWWPKIBTNIUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O3.O2S/c1-16-8-10-24(33,11-9-16)15-29-22(32)19-14-31(17(2)30-19)20-7-6-18(12-21(20)34-5)13-23(3,4)25(26,27)28;1-3-2/h6-7,12,14,16,33H,8-11,13,15H2,1-5H3,(H,29,32);.
What are the key properties of N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide?
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide has a molecular weight of 545.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxamide;sulfur dioxide is sourced from PubChem (CID 159908540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).