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

C29H27F3N4O4S — CID 10077009

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C29H27F3N4O4S/c1-18-4-2-7-23(33-18)27-26(21-8-9-24-25(15-21)40-17-39-24)34-28(35-27)20-10-12-36(13-11-20)41(37,38)16-19-5-3-6-22(14-19)29(30,31)32/h2-9,14-15,20H,10-13,16-17H2,1H3,(H,34,35)
InChIKeyVCZVKWZFYAUTMB-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.90
Rot. Bonds6

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

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine (PubChem CID 10077009) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
PubChem CID10077009
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C29H27F3N4O4S/c1-18-4-2-7-23(33-18)27-26(21-8-9-24-25(15-21)40-17-39-24)34-28(35-27)20-10-12-36(13-11-20)41(37,38)16-19-5-3-6-22(14-19)29(30,31)32/h2-9,14-15,20H,10-13,16-17H2,1H3,(H,34,35)
InChIKeyVCZVKWZFYAUTMB-UHFFFAOYSA-N
XLogP5.90
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.90
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-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine (CID 10077009) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine is Cc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)Cc4cccc(C(F)(F)F)c4)CC3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The InChIKey is VCZVKWZFYAUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-18-4-2-7-23(33-18)27-26(21-8-9-24-25(15-21)40-17-39-24)34-28(35-27)20-10-12-36(13-11-20)41(37,38)16-19-5-3-6-22(14-19)29(30,31)32/h2-9,14-15,20H,10-13,16-17H2,1H3,(H,34,35).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine has a molecular weight of 584.62 g/mol, XLogP of 5.90, 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-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]-6-methylpyridine is sourced from PubChem (CID 10077009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).