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

C28H25F3N4O4S — CID 69346307

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C28H25F3N4O4S/c29-28(30,31)21-7-4-18(5-8-21)16-40(36,37)35-13-10-19(11-14-35)27-33-25(26(34-27)22-3-1-2-12-32-22)20-6-9-23-24(15-20)39-17-38-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,33,34)
InChIKeyKPXYXCVXSFYBBO-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.60
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (PubChem CID 69346307) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
PubChem CID69346307
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C28H25F3N4O4S/c29-28(30,31)21-7-4-18(5-8-21)16-40(36,37)35-13-10-19(11-14-35)27-33-25(26(34-27)22-3-1-2-12-32-22)20-6-9-23-24(15-20)39-17-38-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,33,34)
InChIKeyKPXYXCVXSFYBBO-UHFFFAOYSA-N
XLogP5.60
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.60
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-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (CID 69346307) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The InChIKey is KPXYXCVXSFYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c29-28(30,31)21-7-4-18(5-8-21)16-40(36,37)35-13-10-19(11-14-35)27-33-25(26(34-27)22-3-1-2-12-32-22)20-6-9-23-24(15-20)39-17-38-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,33,34).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine has a molecular weight of 570.59 g/mol, XLogP of 5.60, 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-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is sourced from PubChem (CID 69346307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).