3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide

C26H34FN3O — CID 118290274

IUPAC3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN3O/c1-28-25(31)11-14-30-15-12-26(13-16-30,18-20-7-9-22(27)10-8-20)19-29-24-17-23(24)21-5-3-2-4-6-21/h2-10,23-24,29H,11-19H2,1H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyAYCNDLUXBOFLHY-BJKOFHAPSA-N
MW423.58 g/mol
LogP3.73
Rot. Bonds9

About 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide

3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide (PubChem CID 118290274) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
PubChem CID118290274
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN3O/c1-28-25(31)11-14-30-15-12-26(13-16-30,18-20-7-9-22(27)10-8-20)19-29-24-17-23(24)21-5-3-2-4-6-21/h2-10,23-24,29H,11-19H2,1H3,(H,28,31)/t23-,24+/m0/s1
InChIKeyAYCNDLUXBOFLHY-BJKOFHAPSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118302888
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
3-[4-[(5-fluoro-2-pyridinyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302954
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
3-[4-[(2-cyanophenoxy)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302952
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118302951
3-[4-[[3-(oxan-4-yloxy)phenyl]methyl]-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 123973392
3-[[1-(cyclopropylmethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]methyl]benzoic acid
CID 123956408
4-methyl-1-[[1-[[[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]piperidine-4-carboxylic acid
CID 155265856
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144903339

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide (CID 118290274) is 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide is CNC(=O)CCN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?
The InChIKey is AYCNDLUXBOFLHY-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-28-25(31)11-14-30-15-12-26(13-16-30,18-20-7-9-22(27)10-8-20)19-29-24-17-23(24)21-5-3-2-4-6-21/h2-10,23-24,29H,11-19H2,1H3,(H,28,31)/t23-,24+/m0/s1.
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide?
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide has a molecular weight of 423.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 118290274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).