3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid

C18H23F2N3O2 — CID 122101015

IUPAC3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1nc2ccccc2n1C(F)F)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C18H23F2N3O2/c1-12(22-10-4-5-13(11-22)8-9-16(24)25)17-21-14-6-2-3-7-15(14)23(17)18(19)20/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3,(H,24,25)
InChIKeyPHJSTKAXONZDPF-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.07
Rot. Bonds6

About 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid

3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101015) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
PubChem CID122101015
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
SMILESCC(c1nc2ccccc2n1C(F)F)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C18H23F2N3O2/c1-12(22-10-4-5-13(11-22)8-9-16(24)25)17-21-14-6-2-3-7-15(14)23(17)18(19)20/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3,(H,24,25)
InChIKeyPHJSTKAXONZDPF-UHFFFAOYSA-N
XLogP4.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
CID 98872965
N-[[(3R)-1-[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]pyrrolidin-3-yl]methyl]-N-methylethanamine
CID 98872967
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
N-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55739430
2-[1-[4-(azetidin-1-yl)piperidin-1-yl]ethyl]-1-(difluoromethyl)benzimidazole
CID 154766136
ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
CID 25330445
2-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]phenol
CID 46555831
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
CID 104654096
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775778
1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone
CID 55499484

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid (CID 122101015) is 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid is CC(c1nc2ccccc2n1C(F)F)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is PHJSTKAXONZDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-12(22-10-4-5-13(11-22)8-9-16(24)25)17-21-14-6-2-3-7-15(14)23(17)18(19)20/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3,(H,24,25).
What are the key properties of 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid?
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).