2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine

C28H26F2N4O4S — CID 11548498

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cc(F)cc(F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C28H26F2N4O4S/c1-17-3-2-4-23(31-17)27-26(20-5-6-24-25(13-20)38-16-37-24)32-28(33-27)19-7-9-34(10-8-19)39(35,36)15-18-11-21(29)14-22(30)12-18/h2-6,11-14,19H,7-10,15-16H2,1H3,(H,32,33)
InChIKeyCVEXHODKIZBOMC-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.16
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine (PubChem CID 11548498) has the molecular formula C28H26F2N4O4S and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
PubChem CID11548498
Molecular FormulaC28H26F2N4O4S
Molecular Weight552.60 g/mol
Exact Mass552.16
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cc(F)cc(F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C28H26F2N4O4S/c1-17-3-2-4-23(31-17)27-26(20-5-6-24-25(13-20)38-16-37-24)32-28(33-27)19-7-9-34(10-8-19)39(35,36)15-18-11-21(29)14-22(30)12-18/h2-6,11-14,19H,7-10,15-16H2,1H3,(H,32,33)
InChIKeyCVEXHODKIZBOMC-UHFFFAOYSA-N
XLogP5.16
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine (CID 11548498) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine is Cc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cc(F)cc(F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The InChIKey is CVEXHODKIZBOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O4S/c1-17-3-2-4-23(31-17)27-26(20-5-6-24-25(13-20)38-16-37-24)32-28(33-27)19-7-9-34(10-8-19)39(35,36)15-18-11-21(29)14-22(30)12-18/h2-6,11-14,19H,7-10,15-16H2,1H3,(H,32,33).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine has a molecular weight of 552.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine is sourced from PubChem (CID 11548498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).