N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide

C23H29FN2O3 — CID 154563351

IUPACN-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide
SMILESCOc1cc(F)ccc1CN1CC[C@H](O)[C@H](NC(=O)CCCc2ccccc2)C1
InChIInChI=1S/C23H29FN2O3/c1-29-22-14-19(24)11-10-18(22)15-26-13-12-21(27)20(16-26)25-23(28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20-21,27H,5,8-9,12-13,15-16H2,1H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyRARXXHPPJWQSCI-RTWAWAEBSA-N
MW400.49 g/mol
LogP2.91
Rot. Bonds8

About N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide

N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide (PubChem CID 154563351) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide
PubChem CID154563351
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC NameN-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide
SMILESCOc1cc(F)ccc1CN1CC[C@H](O)[C@H](NC(=O)CCCc2ccccc2)C1
InChIInChI=1S/C23H29FN2O3/c1-29-22-14-19(24)11-10-18(22)15-26-13-12-21(27)20(16-26)25-23(28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20-21,27H,5,8-9,12-13,15-16H2,1H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyRARXXHPPJWQSCI-RTWAWAEBSA-N
XLogP2.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]acetamide
CID 154563710
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725201
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
N-[(1S,2S)-2-methoxycyclopentyl]-4-phenylbutanamide
CID 96541296
(3R,4R)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916898
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
(3R,4R)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163314360
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide (CID 154563351) is N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide is COc1cc(F)ccc1CN1CC[C@H](O)[C@H](NC(=O)CCCc2ccccc2)C1.
What is the InChIKey of N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide?
The InChIKey is RARXXHPPJWQSCI-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-29-22-14-19(24)11-10-18(22)15-26-13-12-21(27)20(16-26)25-23(28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,20-21,27H,5,8-9,12-13,15-16H2,1H3,(H,25,28)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide?
N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide has a molecular weight of 400.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(4-fluoro-2-methoxyphenyl)methyl]-4-hydroxypiperidin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 154563351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).