(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine

C23H25Cl2N3O — CID 164611678

IUPAC(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine
SMILESCn1cc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1
InChIInChI=1S/C23H25Cl2N3O/c1-27-14-18(13-26-27)15-28-9-5-8-22(23(28)19-6-3-2-4-7-19)29-16-17-10-20(24)12-21(25)11-17/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3/t22-,23?/m0/s1
InChIKeyWNVPVQVCHAFYLX-NQCNTLBGSA-N
MW430.38 g/mol
LogP5.65
Rot. Bonds6

About (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine

(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine (PubChem CID 164611678) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine
PubChem CID164611678
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine
SMILESCn1cc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1
InChIInChI=1S/C23H25Cl2N3O/c1-27-14-18(13-26-27)15-28-9-5-8-22(23(28)19-6-3-2-4-7-19)29-16-17-10-20(24)12-21(25)11-17/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3/t22-,23?/m0/s1
InChIKeyWNVPVQVCHAFYLX-NQCNTLBGSA-N
XLogP5.65
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Chlorophenyl)-phenylmethoxy]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 44529676
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 16190230
2-(4-chlorophenyl)-4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]morpholine
CID 56746878
(2R)-2-(4-chlorophenyl)-4-[3-(4-methylpyrazol-1-yl)propyl]morpholine
CID 95549316
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2H-pyridin-3-amine
CID 68518714
N-[(4-chloro-2-fluorophenyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 121429607
4-[(1-Benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)morpholine
CID 55832178
2-(4-chlorophenyl)-4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine
CID 91835569
(2R)-2-(3-chloro-4-fluorophenyl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 95175708
(2S)-2-(3-chloro-4-fluorophenyl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 95175709
2-(2-Chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
CID 121549353
(2R)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
CID 124619501

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine (CID 164611678) is (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine is Cn1cc(CN2CCC[C@H](OCc3cc(Cl)cc(Cl)c3)C2c2ccccc2)cn1.
What is the InChIKey of (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine?
The InChIKey is WNVPVQVCHAFYLX-NQCNTLBGSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-27-14-18(13-26-27)15-28-9-5-8-22(23(28)19-6-3-2-4-7-19)29-16-17-10-20(24)12-21(25)11-17/h2-4,6-7,10-14,22-23H,5,8-9,15-16H2,1H3/t22-,23?/m0/s1.
What are the key properties of (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine?
(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine has a molecular weight of 430.38 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-1-[(1-methylpyrazol-4-yl)methyl]-2-phenylpiperidine is sourced from PubChem (CID 164611678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).