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

C27H24F2N4O4S — CID 10347172

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H24F2N4O4S/c28-20-11-17(12-21(29)14-20)15-38(34,35)33-9-6-18(7-10-33)27-31-25(26(32-27)22-3-1-2-8-30-22)19-4-5-23-24(13-19)37-16-36-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,31,32)
InChIKeyVEDFSRDPRBIAHR-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.86
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (PubChem CID 10347172) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 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]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
PubChem CID10347172
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1cc(F)cc(F)c1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H24F2N4O4S/c28-20-11-17(12-21(29)14-20)15-38(34,35)33-9-6-18(7-10-33)27-31-25(26(32-27)22-3-1-2-8-30-22)19-4-5-23-24(13-19)37-16-36-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,31,32)
InChIKeyVEDFSRDPRBIAHR-UHFFFAOYSA-N
XLogP4.86
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.86
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]pyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (CID 10347172) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.
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]pyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is O=S(=O)(Cc1cc(F)cc(F)c1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.
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]pyridine?
The InChIKey is VEDFSRDPRBIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c28-20-11-17(12-21(29)14-20)15-38(34,35)33-9-6-18(7-10-33)27-31-25(26(32-27)22-3-1-2-8-30-22)19-4-5-23-24(13-19)37-16-36-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,31,32).
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]pyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine has a molecular weight of 538.58 g/mol, XLogP of 4.86, 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]pyridine is sourced from PubChem (CID 10347172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).