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

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Related Compounds

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-[[3-methoxy-2-(trifluoromethyl)phenyl]methyl]-5-methyl-2-(1-methylcyclobutyl)imidazole-4-carboxamide
CID 162610870
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
2-methyl-N-[(3S)-3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 159305857
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 175710035
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
ethyl 5-methyl-2-piperidin-1-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503474
ethyl 2-tert-butyl-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylate
CID 142503583
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 138548505
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 151877468
(3S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-3-methyl-8-[(2-methylpropan-2-yl)oxymethyl]-4-oxa-13-thia-8-azabicyclo[10.3.0]pentadeca-1(12),14-diene-14-carboxamide
CID 126703272
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]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126644150

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).