3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H26F3N7O3 — CID 51360338

IUPAC3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2ccccc2OC(F)(F)F)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H26F3N7O3/c1-40-20-12-10-19(11-13-20)38-26(33-34-35-38)25(21-6-2-5-9-24(21)41-28(29,30)31)36-16-14-18(15-17-36)37-23-8-4-3-7-22(23)32-27(37)39/h2-13,18,25H,14-17H2,1H3,(H,32,39)
InChIKeyGHTDYGDPRCLIQW-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.64
Rot. Bonds7

About 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360338) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360338
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(c2ccccc2OC(F)(F)F)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H26F3N7O3/c1-40-20-12-10-19(11-13-20)38-26(33-34-35-38)25(21-6-2-5-9-24(21)41-28(29,30)31)36-16-14-18(15-17-36)37-23-8-4-3-7-22(23)32-27(37)39/h2-13,18,25H,14-17H2,1H3,(H,32,39)
InChIKeyGHTDYGDPRCLIQW-UHFFFAOYSA-N
XLogP4.64
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360338) is 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(c2ccccc2OC(F)(F)F)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GHTDYGDPRCLIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-40-20-12-10-19(11-13-20)38-26(33-34-35-38)25(21-6-2-5-9-24(21)41-28(29,30)31)36-16-14-18(15-17-36)37-23-8-4-3-7-22(23)32-27(37)39/h2-13,18,25H,14-17H2,1H3,(H,32,39).
What are the key properties of 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 565.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(4-methoxyphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).