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

C27H31F3N4O4S — CID 162610870

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCC3)n(Cc3cccc(OC)c3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H31F3N4O4S/c1-5-39(36,37)20-11-10-19(31-15-20)14-32-24(35)23-17(2)34(25(33-23)26(3)12-7-13-26)16-18-8-6-9-21(38-4)22(18)27(28,29)30/h6,8-11,15H,5,7,12-14,16H2,1-4H3,(H,32,35)
InChIKeyDSDFHDXKPLABKR-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.83
Rot. Bonds9

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

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide (PubChem CID 162610870) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide
PubChem CID162610870
Molecular FormulaC27H31F3N4O4S
Molecular Weight564.63 g/mol
Exact Mass564.20
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCC3)n(Cc3cccc(OC)c3C(F)(F)F)c2C)nc1
InChIInChI=1S/C27H31F3N4O4S/c1-5-39(36,37)20-11-10-19(31-15-20)14-32-24(35)23-17(2)34(25(33-23)26(3)12-7-13-26)16-18-8-6-9-21(38-4)22(18)27(28,29)30/h6,8-11,15H,5,7,12-14,16H2,1-4H3,(H,32,35)
InChIKeyDSDFHDXKPLABKR-UHFFFAOYSA-N
XLogP4.83
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-2-(3-methyloxolan-3-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 162610874
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
2-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-(trifluoromethyl)phenyl]methyl]-5-methylimidazole-4-carboxamide
CID 172942219
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 151877468
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150167969
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150115025
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 175710035
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548505
4-(2-bromoacetyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 163208037
2-amino-8-methoxy-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
CID 122485352
1-tert-butyl-5-[[5-ethoxy-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]pyrazole-3-carboxamide;cyclopentane;formaldehyde
CID 142394835
1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 151119845

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide (CID 162610870) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nc(C3(C)CCC3)n(Cc3cccc(OC)c3C(F)(F)F)c2C)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide?
The InChIKey is DSDFHDXKPLABKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-5-39(36,37)20-11-10-19(31-15-20)14-32-24(35)23-17(2)34(25(33-23)26(3)12-7-13-26)16-18-8-6-9-21(38-4)22(18)27(28,29)30/h6,8-11,15H,5,7,12-14,16H2,1-4H3,(H,32,35).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 4.83, 9 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]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide is sourced from PubChem (CID 162610870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).