4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol

C23H25F3N4O2 — CID 122537382

IUPAC4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3c2)CC1
InChIInChI=1S/C23H25F3N4O2/c24-13-9-18(25)22(19(26)10-13)29-23-28-20-6-3-15(27-14-1-4-17(31)5-2-14)11-21(20)30(23)16-7-8-32-12-16/h3,6,9-11,14,16-17,27,31H,1-2,4-5,7-8,12H2,(H,28,29)/t14?,16-,17?/m0/s1
InChIKeyRCNPTAPXEROMNJ-WIHSUSGWSA-N
MW446.47 g/mol
LogP4.87
Rot. Bonds5

About 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol

4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol (PubChem CID 122537382) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol
PubChem CID122537382
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2ccc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3c2)CC1
InChIInChI=1S/C23H25F3N4O2/c24-13-9-18(25)22(19(26)10-13)29-23-28-20-6-3-15(27-14-1-4-17(31)5-2-14)11-21(20)30(23)16-7-8-32-12-16/h3,6,9-11,14,16-17,27,31H,1-2,4-5,7-8,12H2,(H,28,29)/t14?,16-,17?/m0/s1
InChIKeyRCNPTAPXEROMNJ-WIHSUSGWSA-N
XLogP4.87
TPSA71.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol (CID 122537382) is 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2ccc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3c2)CC1.
What is the InChIKey of 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol?
The InChIKey is RCNPTAPXEROMNJ-WIHSUSGWSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-13-9-18(25)22(19(26)10-13)29-23-28-20-6-3-15(27-14-1-4-17(31)5-2-14)11-21(20)30(23)16-7-8-32-12-16/h3,6,9-11,14,16-17,27,31H,1-2,4-5,7-8,12H2,(H,28,29)/t14?,16-,17?/m0/s1.
What are the key properties of 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol?
4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol has a molecular weight of 446.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3S)-oxolan-3-yl]-2-(2,4,6-trifluoroanilino)benzimidazol-5-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 122537382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).