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

C29H33F7N6O5S — CID 166628004

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CCS(=O)(=O)CC)C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H33F7N6O5S/c1-3-18-23(41-47-40-18)25(43)39-21(15-7-10-27(31,32)11-8-15)24-37-19-6-5-16(20(30)22(19)38-24)17(9-12-48(45,46)4-2)26(44)42-13-28(33,34)29(35,36)14-42/h5-6,15,17,21H,3-4,7-14H2,1-2H3,(H,37,38)(H,39,43)/t17-,21-/m0/s1
InChIKeyCLZFZLQNTRWAGZ-UWJYYQICSA-N
MW710.67 g/mol
LogP4.97
Rot. Bonds11

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

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166628004) has the molecular formula C29H33F7N6O5S and a molecular weight of 710.67 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID166628004
Molecular FormulaC29H33F7N6O5S
Molecular Weight710.67 g/mol
Exact Mass710.21
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CCS(=O)(=O)CC)C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H33F7N6O5S/c1-3-18-23(41-47-40-18)25(43)39-21(15-7-10-27(31,32)11-8-15)24-37-19-6-5-16(20(30)22(19)38-24)17(9-12-48(45,46)4-2)26(44)42-13-28(33,34)29(35,36)14-42/h5-6,15,17,21H,3-4,7-14H2,1-2H3,(H,37,38)(H,39,43)/t17-,21-/m0/s1
InChIKeyCLZFZLQNTRWAGZ-UWJYYQICSA-N
XLogP4.97
TPSA151.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.67
LogP ≤ 54.97
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-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 166628004) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CCS(=O)(=O)CC)C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is CLZFZLQNTRWAGZ-UWJYYQICSA-N. The full InChI is InChI=1S/C29H33F7N6O5S/c1-3-18-23(41-47-40-18)25(43)39-21(15-7-10-27(31,32)11-8-15)24-37-19-6-5-16(20(30)22(19)38-24)17(9-12-48(45,46)4-2)26(44)42-13-28(33,34)29(35,36)14-42/h5-6,15,17,21H,3-4,7-14H2,1-2H3,(H,37,38)(H,39,43)/t17-,21-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 710.67 g/mol, XLogP of 4.97, 11 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-[(2S)-4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166628004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).