2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C23H27FN2O2 — CID 175748341

IUPAC2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)17-6-2-1-3-7-17)10-12-26(13-11-23)15-18-8-4-5-9-19(18)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28)/t20-,21+/m0/s1
InChIKeyWGIVGVHCZRJDQD-LEWJYISDSA-N
MW382.48 g/mol
LogP3.83
Rot. Bonds7

About 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 175748341) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID175748341
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)17-6-2-1-3-7-17)10-12-26(13-11-23)15-18-8-4-5-9-19(18)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28)/t20-,21+/m0/s1
InChIKeyWGIVGVHCZRJDQD-LEWJYISDSA-N
XLogP3.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422422
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
4-fluoro-N-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclohexan-1-amine
CID 137422559
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290148
3-[4-[(2-fluorophenyl)methyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 144903187
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
(3R)-8-[(2-carboxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724104

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 175748341) is 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WGIVGVHCZRJDQD-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27FN2O2/c24-23(16-25-21-14-20(21)17-6-2-1-3-7-17)10-12-26(13-11-23)15-18-8-4-5-9-19(18)22(27)28/h1-9,20-21,25H,10-16H2,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 175748341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).