2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C19H22FN3O3 — CID 162800121

IUPAC2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CC2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C19H22FN3O3/c20-14-3-4-15-16(9-14)22-17(21-15)7-13-10-23(19(26)11-1-2-11)6-5-12(13)8-18(24)25/h3-4,9,11-13H,1-2,5-8,10H2,(H,21,22)(H,24,25)
InChIKeySERBDVPJCHKGDF-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.59
Rot. Bonds5

About 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 162800121) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID162800121
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CC2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C19H22FN3O3/c20-14-3-4-15-16(9-14)22-17(21-15)7-13-10-23(19(26)11-1-2-11)6-5-12(13)8-18(24)25/h3-4,9,11-13H,1-2,5-8,10H2,(H,21,22)(H,24,25)
InChIKeySERBDVPJCHKGDF-UHFFFAOYSA-N
XLogP2.59
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 162800121) is 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CC2)CC1Cc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is SERBDVPJCHKGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-14-3-4-15-16(9-14)22-17(21-15)7-13-10-23(19(26)11-1-2-11)6-5-12(13)8-18(24)25/h3-4,9,11-13H,1-2,5-8,10H2,(H,21,22)(H,24,25).
What are the key properties of 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 359.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162800121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).