2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C28H30Cl3NO5 — CID 54231976

IUPAC2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(c2cccc(OCCCO)c2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C28H30Cl3NO5/c29-28(30,31)19-37-27(34)32-12-11-25(23-7-3-8-24(16-23)35-14-4-13-33)26(17-32)36-18-20-9-10-21-5-1-2-6-22(21)15-20/h1-3,5-10,15-16,25-26,33H,4,11-14,17-19H2
InChIKeyQJXSSAIQAMXANW-UHFFFAOYSA-N
MW566.91 g/mol
LogP6.48
Rot. Bonds9

About 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 54231976) has the molecular formula C28H30Cl3NO5 and a molecular weight of 566.91 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID54231976
Molecular FormulaC28H30Cl3NO5
Molecular Weight566.91 g/mol
Exact Mass565.12
IUPAC Name2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(c2cccc(OCCCO)c2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C28H30Cl3NO5/c29-28(30,31)19-37-27(34)32-12-11-25(23-7-3-8-24(16-23)35-14-4-13-33)26(17-32)36-18-20-9-10-21-5-1-2-6-22(21)15-20/h1-3,5-10,15-16,25-26,33H,4,11-14,17-19H2
InChIKeyQJXSSAIQAMXANW-UHFFFAOYSA-N
XLogP6.48
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid
CID 22128891
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 67542665
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene
CID 157424793
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 54231976) is 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCC(c2cccc(OCCCO)c2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is QJXSSAIQAMXANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3NO5/c29-28(30,31)19-37-27(34)32-12-11-25(23-7-3-8-24(16-23)35-14-4-13-33)26(17-32)36-18-20-9-10-21-5-1-2-6-22(21)15-20/h1-3,5-10,15-16,25-26,33H,4,11-14,17-19H2.
What are the key properties of 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 566.91 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 54231976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).