4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid

C20H20F2N4O2 — CID 167868713

IUPAC4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2)CCN1Cc1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C20H20F2N4O2/c1-12-10-26(15-4-2-13(3-5-15)20(27)28)7-6-25(12)11-18-23-17-9-14(21)8-16(22)19(17)24-18/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,23,24)(H,27,28)
InChIKeyDKAJJIKSHQUZRD-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.25
Rot. Bonds4

About 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid

4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid (PubChem CID 167868713) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid
PubChem CID167868713
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid
SMILESCC1CN(c2ccc(C(=O)O)cc2)CCN1Cc1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C20H20F2N4O2/c1-12-10-26(15-4-2-13(3-5-15)20(27)28)7-6-25(12)11-18-23-17-9-14(21)8-16(22)19(17)24-18/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,23,24)(H,27,28)
InChIKeyDKAJJIKSHQUZRD-UHFFFAOYSA-N
XLogP3.25
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid (CID 167868713) is 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid is CC1CN(c2ccc(C(=O)O)cc2)CCN1Cc1nc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid?
The InChIKey is DKAJJIKSHQUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-12-10-26(15-4-2-13(3-5-15)20(27)28)7-6-25(12)11-18-23-17-9-14(21)8-16(22)19(17)24-18/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid?
4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid has a molecular weight of 386.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-difluoro-1H-benzimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 167868713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).