N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H31F7N6O5S — CID 167437798

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCS(=O)(=O)CCC(C(=O)N1CC(F)(F)C(F)(F)C1)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C28H31F7N6O5S/c1-3-47(44,45)11-8-17(25(43)41-12-27(32,33)28(34,35)13-41)16-4-5-18-22(19(16)29)37-23(36-18)21(15-6-9-26(30,31)10-7-15)38-24(42)20-14(2)39-46-40-20/h4-5,15,17,21H,3,6-13H2,1-2H3,(H,36,37)(H,38,42)/t17?,21-/m0/s1
InChIKeyKJUGANYDCVCZHT-LFABVHOISA-N
MW696.65 g/mol
LogP4.71
Rot. Bonds10

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167437798) has the molecular formula C28H31F7N6O5S and a molecular weight of 696.65 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID167437798
Molecular FormulaC28H31F7N6O5S
Molecular Weight696.65 g/mol
Exact Mass696.20
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCS(=O)(=O)CCC(C(=O)N1CC(F)(F)C(F)(F)C1)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C28H31F7N6O5S/c1-3-47(44,45)11-8-17(25(43)41-12-27(32,33)28(34,35)13-41)16-4-5-18-22(19(16)29)37-23(36-18)21(15-6-9-26(30,31)10-7-15)38-24(42)20-14(2)39-46-40-20/h4-5,15,17,21H,3,6-13H2,1-2H3,(H,36,37)(H,38,42)/t17?,21-/m0/s1
InChIKeyKJUGANYDCVCZHT-LFABVHOISA-N
XLogP4.71
TPSA151.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 159431779
N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175384619
4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175859568
N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 170193017
(Z)-4-amino-N-[(S)-[5-[1-(3,3-difluoroazetidin-1-yl)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methyliminobut-3-enamide;molecular hydrogen
CID 156881248
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163752713
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CID 175864479
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156839018
ethyl 2-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoate
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3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155315223
N-[(S)-[7-[(R)-cyclopropyl-[[(2R)-2-cyclopropyl-2-fluoroacetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163526034
N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166822484

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 167437798) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CCS(=O)(=O)CCC(C(=O)N1CC(F)(F)C(F)(F)C1)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is KJUGANYDCVCZHT-LFABVHOISA-N. The full InChI is InChI=1S/C28H31F7N6O5S/c1-3-47(44,45)11-8-17(25(43)41-12-27(32,33)28(34,35)13-41)16-4-5-18-22(19(16)29)37-23(36-18)21(15-6-9-26(30,31)10-7-15)38-24(42)20-14(2)39-46-40-20/h4-5,15,17,21H,3,6-13H2,1-2H3,(H,36,37)(H,38,42)/t17?,21-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 696.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167437798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).