5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

C28H31ClFNO4 — CID 22126606

IUPAC5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESOC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2
InChIKeyQLHWXOMXLCNFIA-UHFFFAOYSA-N
MW500.01 g/mol
LogP5.10
Rot. Bonds11

About 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol

5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (PubChem CID 22126606) has the molecular formula C28H31ClFNO4 and a molecular weight of 500.01 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
PubChem CID22126606
Molecular FormulaC28H31ClFNO4
Molecular Weight500.01 g/mol
Exact Mass499.19
IUPAC Name5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
SMILESOC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2
InChIKeyQLHWXOMXLCNFIA-UHFFFAOYSA-N
XLogP5.10
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127981
5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 22126831
4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 70091294
(3S,4S,5R)-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-ol
CID 69102029
3-[(2-bromo-5-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrochloride
CID 22128778
dichloromethane;3-[(2,5-dimethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine;hydrobromide
CID 159869403
(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57217168
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 18793416
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
4-[(2-chlorophenyl)methoxy]pyrrolidin-3-ol
CID 63701872
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 22127679

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol (CID 22126606) is 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is OC1CNCC(OCc2cccc(Cl)c2F)C1c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
The InChIKey is QLHWXOMXLCNFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFNO4/c29-24-9-4-8-22(28(24)30)19-35-26-17-31-16-25(32)27(26)21-10-12-23(13-11-21)34-15-5-14-33-18-20-6-2-1-3-7-20/h1-4,6-13,25-27,31-32H,5,14-19H2.
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol?
5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol has a molecular weight of 500.01 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol is sourced from PubChem (CID 22126606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).