2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid

C23H26ClFN2O2 — CID 137422422

IUPAC2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CNC2CC2c2ccccc2)CC1Cc1ccccc1Cl
InChIInChI=1S/C23H26ClFN2O2/c24-20-9-5-4-8-17(20)12-18-14-23(25,10-11-27(18)22(28)29)15-26-21-13-19(21)16-6-2-1-3-7-16/h1-9,18-19,21,26H,10-15H2,(H,28,29)
InChIKeyOCFBICYBACEGPW-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.88
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid

2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 137422422) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID137422422
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CNC2CC2c2ccccc2)CC1Cc1ccccc1Cl
InChIInChI=1S/C23H26ClFN2O2/c24-20-9-5-4-8-17(20)12-18-14-23(25,10-11-27(18)22(28)29)15-26-21-13-19(21)16-6-2-1-3-7-16/h1-9,18-19,21,26H,10-15H2,(H,28,29)
InChIKeyOCFBICYBACEGPW-UHFFFAOYSA-N
XLogP4.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
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-[2-[(2-chlorophenyl)methylamino]cyclopropyl]benzamide
CID 174857995
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422499
4-fluoro-N-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclohexan-1-amine
CID 137422559
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid (CID 137422422) is 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(F)(CNC2CC2c2ccccc2)CC1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is OCFBICYBACEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c24-20-9-5-4-8-17(20)12-18-14-23(25,10-11-27(18)22(28)29)15-26-21-13-19(21)16-6-2-1-3-7-16/h1-9,18-19,21,26H,10-15H2,(H,28,29).
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid?
2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 416.92 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137422422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).