1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C24H29FN4O3S — CID 58010456

IUPAC1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccnc(F)c4)ccc32)CC1
InChIInChI=1S/C24H29FN4O3S/c1-16(30)28-11-8-17(9-12-28)15-29-21-6-5-18(13-20(21)27-23(29)24(2,3)4)33(31,32)19-7-10-26-22(25)14-19/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3
InChIKeyBTXYOLSYMQNNRR-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.96
Rot. Bonds4

About 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 58010456) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID58010456
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccnc(F)c4)ccc32)CC1
InChIInChI=1S/C24H29FN4O3S/c1-16(30)28-11-8-17(9-12-28)15-29-21-6-5-18(13-20(21)27-23(29)24(2,3)4)33(31,32)19-7-10-26-22(25)14-19/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3
InChIKeyBTXYOLSYMQNNRR-UHFFFAOYSA-N
XLogP3.96
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 58010456) is 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccnc(F)c4)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is BTXYOLSYMQNNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-16(30)28-11-8-17(9-12-28)15-29-21-6-5-18(13-20(21)27-23(29)24(2,3)4)33(31,32)19-7-10-26-22(25)14-19/h5-7,10,13-14,17H,8-9,11-12,15H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 472.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58010456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).