N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C28H33F6N7O4 — CID 166629803

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCNC(=O)[C@H](NC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F)C(C)C
InChIInChI=1S/C28H33F6N7O4/c1-12(2)19(25(43)35-4)38-24(42)16(11-28(32,33)34)15-5-6-17-22(18(15)29)37-23(36-17)21(14-7-9-27(30,31)10-8-14)39-26(44)20-13(3)40-45-41-20/h5-6,12,14,16,19,21H,7-11H2,1-4H3,(H,35,43)(H,36,37)(H,38,42)(H,39,44)/t16-,19+,21-/m0/s1
InChIKeyCRWBAKYPDMDCLY-SCWSEQNSSA-N
MW645.61 g/mol
LogP4.61
Rot. Bonds10

About N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166629803) has the molecular formula C28H33F6N7O4 and a molecular weight of 645.61 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID166629803
Molecular FormulaC28H33F6N7O4
Molecular Weight645.61 g/mol
Exact Mass645.25
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCNC(=O)[C@H](NC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F)C(C)C
InChIInChI=1S/C28H33F6N7O4/c1-12(2)19(25(43)35-4)38-24(42)16(11-28(32,33)34)15-5-6-17-22(18(15)29)37-23(36-17)21(14-7-9-27(30,31)10-8-14)39-26(44)20-13(3)40-45-41-20/h5-6,12,14,16,19,21H,7-11H2,1-4H3,(H,35,43)(H,36,37)(H,38,42)(H,39,44)/t16-,19+,21-/m0/s1
InChIKeyCRWBAKYPDMDCLY-SCWSEQNSSA-N
XLogP4.61
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.61
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-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)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 166629803) is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CNC(=O)[C@H](NC(=O)[C@@H](CC(F)(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1F)C(C)C.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is CRWBAKYPDMDCLY-SCWSEQNSSA-N. The full InChI is InChI=1S/C28H33F6N7O4/c1-12(2)19(25(43)35-4)38-24(42)16(11-28(32,33)34)15-5-6-17-22(18(15)29)37-23(36-17)21(14-7-9-27(30,31)10-8-14)39-26(44)20-13(3)40-45-41-20/h5-6,12,14,16,19,21H,7-11H2,1-4H3,(H,35,43)(H,36,37)(H,38,42)(H,39,44)/t16-,19+,21-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 645.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-4,4,4-trifluoro-1-[[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166629803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).