N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

C26H29F3N4O4S — CID 162610874

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCOC3)n(Cc3ccccc3C(F)(F)F)c2C)nc1
InChIInChI=1S/C26H29F3N4O4S/c1-4-38(35,36)20-10-9-19(30-14-20)13-31-23(34)22-17(2)33(24(32-22)25(3)11-12-37-16-25)15-18-7-5-6-8-21(18)26(27,28)29/h5-10,14H,4,11-13,15-16H2,1-3H3,(H,31,34)
InChIKeyOHDKAXITIIVUKH-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.06
Rot. Bonds8

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 162610874) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
PubChem CID162610874
Molecular FormulaC26H29F3N4O4S
Molecular Weight550.60 g/mol
Exact Mass550.19
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCOC3)n(Cc3ccccc3C(F)(F)F)c2C)nc1
InChIInChI=1S/C26H29F3N4O4S/c1-4-38(35,36)20-10-9-19(30-14-20)13-31-23(34)22-17(2)33(24(32-22)25(3)11-12-37-16-25)15-18-7-5-6-8-21(18)26(27,28)29/h5-10,14H,4,11-13,15-16H2,1-3H3,(H,31,34)
InChIKeyOHDKAXITIIVUKH-UHFFFAOYSA-N
XLogP4.06
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (CID 162610874) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCOC3)n(Cc3ccccc3C(F)(F)F)c2C)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is OHDKAXITIIVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-4-38(35,36)20-10-9-19(30-14-20)13-31-23(34)22-17(2)33(24(32-22)25(3)11-12-37-16-25)15-18-7-5-6-8-21(18)26(27,28)29/h5-10,14H,4,11-13,15-16H2,1-3H3,(H,31,34).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 162610874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).