1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

C25H30FN3O4 — CID 25071586

IUPAC1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O4/c1-4-32-22-12-17(13-23(24(22)26)33-5-2)15-28-10-8-19(9-11-28)29-16(3)27-20-14-18(25(30)31)6-7-21(20)29/h6-7,12-14,19H,4-5,8-11,15H2,1-3H3,(H,30,31)
InChIKeyXAVVAUISKQHFFU-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.82
Rot. Bonds8

About 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid

1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 25071586) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID25071586
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN3O4/c1-4-32-22-12-17(13-23(24(22)26)33-5-2)15-28-10-8-19(9-11-28)29-16(3)27-20-14-18(25(30)31)6-7-21(20)29/h6-7,12-14,19H,4-5,8-11,15H2,1-3H3,(H,30,31)
InChIKeyXAVVAUISKQHFFU-UHFFFAOYSA-N
XLogP4.82
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid (CID 25071586) is 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is CCOc1cc(CN2CCC(n3c(C)nc4cc(C(=O)O)ccc43)CC2)cc(OCC)c1F.
What is the InChIKey of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is XAVVAUISKQHFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-4-32-22-12-17(13-23(24(22)26)33-5-2)15-28-10-8-19(9-11-28)29-16(3)27-20-14-18(25(30)31)6-7-21(20)29/h6-7,12-14,19H,4-5,8-11,15H2,1-3H3,(H,30,31).
What are the key properties of 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid?
1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 25071586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).