3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid

C26H31FN2O2 — CID 138711276

IUPAC3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C26H31FN2O2/c1-2-19(14-18-6-4-3-5-7-18)23-16-25(23)28-22-10-12-29(13-11-22)17-21-9-8-20(26(30)31)15-24(21)27/h3-9,14-15,22-23,25,28H,2,10-13,16-17H2,1H3,(H,30,31)/b19-14+/t23-,25+/m0/s1
InChIKeyLEJIPFMMZNHLQH-VGNRCFIUSA-N
MW422.54 g/mol
LogP4.96
Rot. Bonds8

About 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid

3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 138711276) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID138711276
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C26H31FN2O2/c1-2-19(14-18-6-4-3-5-7-18)23-16-25(23)28-22-10-12-29(13-11-22)17-21-9-8-20(26(30)31)15-24(21)27/h3-9,14-15,22-23,25,28H,2,10-13,16-17H2,1H3,(H,30,31)/b19-14+/t23-,25+/m0/s1
InChIKeyLEJIPFMMZNHLQH-VGNRCFIUSA-N
XLogP4.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 138711276) is 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCN(Cc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is LEJIPFMMZNHLQH-VGNRCFIUSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-2-19(14-18-6-4-3-5-7-18)23-16-25(23)28-22-10-12-29(13-11-22)17-21-9-8-20(26(30)31)15-24(21)27/h3-9,14-15,22-23,25,28H,2,10-13,16-17H2,1H3,(H,30,31)/b19-14+/t23-,25+/m0/s1.
What are the key properties of 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 422.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).