1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C23H29F6N3O3S — CID 57399436

IUPAC1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H29F6N3O3S/c1-21(2,3)19-30-17-13-16(36(34,35)12-4-9-22(24,25)26)5-6-18(17)32(19)14-15-7-10-31(11-8-15)20(33)23(27,28)29/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyOMBJIPQFOFIAMF-UHFFFAOYSA-N
MW541.56 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 57399436) has the molecular formula C23H29F6N3O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID57399436
Molecular FormulaC23H29F6N3O3S
Molecular Weight541.56 g/mol
Exact Mass541.18
IUPAC Name1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H29F6N3O3S/c1-21(2,3)19-30-17-13-16(36(34,35)12-4-9-22(24,25)26)5-6-18(17)32(19)14-15-7-10-31(11-8-15)20(33)23(27,28)29/h5-6,13,15H,4,7-12,14H2,1-3H3
InChIKeyOMBJIPQFOFIAMF-UHFFFAOYSA-N
XLogP5.25
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 57399436) is 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OMBJIPQFOFIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F6N3O3S/c1-21(2,3)19-30-17-13-16(36(34,35)12-4-9-22(24,25)26)5-6-18(17)32(19)14-15-7-10-31(11-8-15)20(33)23(27,28)29/h5-6,13,15H,4,7-12,14H2,1-3H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 541.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 57399436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).