N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C25H24F8N8O2 — CID 164618188

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H24F8N8O2/c1-11-19(39-43-38-11)23(42)37-20(12-4-6-24(29,30)7-5-12)22-35-15-3-2-13(18(28)21(15)36-22)14(8-17(26)27)16-9-34-40-41(16)10-25(31,32)33/h2-3,9,12,14,17,20H,4-8,10H2,1H3,(H,35,36)(H,37,42)/t14-,20-/m0/s1
InChIKeyLZLTUCLDYJBFCL-XOBRGWDASA-N
MW620.51 g/mol
LogP5.63
Rot. Bonds9

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 164618188) has the molecular formula C25H24F8N8O2 and a molecular weight of 620.51 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID164618188
Molecular FormulaC25H24F8N8O2
Molecular Weight620.51 g/mol
Exact Mass620.19
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H24F8N8O2/c1-11-19(39-43-38-11)23(42)37-20(12-4-6-24(29,30)7-5-12)22-35-15-3-2-13(18(28)21(15)36-22)14(8-17(26)27)16-9-34-40-41(16)10-25(31,32)33/h2-3,9,12,14,17,20H,4-8,10H2,1H3,(H,35,36)(H,37,42)/t14-,20-/m0/s1
InChIKeyLZLTUCLDYJBFCL-XOBRGWDASA-N
XLogP5.63
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-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)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-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-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 164618188) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-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-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-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-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)F)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LZLTUCLDYJBFCL-XOBRGWDASA-N. The full InChI is InChI=1S/C25H24F8N8O2/c1-11-19(39-43-38-11)23(42)37-20(12-4-6-24(29,30)7-5-12)22-35-15-3-2-13(18(28)21(15)36-22)14(8-17(26)27)16-9-34-40-41(16)10-25(31,32)33/h2-3,9,12,14,17,20H,4-8,10H2,1H3,(H,35,36)(H,37,42)/t14-,20-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 620.51 g/mol, XLogP of 5.63, 9 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-[(1S)-3,3-difluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 164618188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).