(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

C52H66Cl2F6N2O4 — CID 161449770

IUPAC(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESC.C.Clc1ccc(C2([C@@H]3CO3)CCC2)cc1.FC(F)(F)c1ccc(OC[C@H]2CCCNC2)cc1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H29ClF3NO2.C13H16F3NO.C12H13ClO.2CH4/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;;/h4-11,18,23,31H,1-3,12-17H2;3-6,10,17H,1-2,7-9H2;2-5,11H,1,6-8H2;2*1H4/t18-,23-;10-;11-;;/m000../s1
InChIKeyWAJKRMDMWHDDNE-YVOGIBCPSA-N
MW968.00 g/mol
LogP13.45
Rot. Bonds12

About (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine

(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 161449770) has the molecular formula C52H66Cl2F6N2O4 and a molecular weight of 968.00 g/mol. Its IUPAC name is (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID161449770
Molecular FormulaC52H66Cl2F6N2O4
Molecular Weight968.00 g/mol
Exact Mass966.43
IUPAC Name(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESC.C.Clc1ccc(C2([C@@H]3CO3)CCC2)cc1.FC(F)(F)c1ccc(OC[C@H]2CCCNC2)cc1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H29ClF3NO2.C13H16F3NO.C12H13ClO.2CH4/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;;/h4-11,18,23,31H,1-3,12-17H2;3-6,10,17H,1-2,7-9H2;2-5,11H,1,6-8H2;2*1H4/t18-,23-;10-;11-;;/m000../s1
InChIKeyWAJKRMDMWHDDNE-YVOGIBCPSA-N
XLogP13.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine (CID 161449770) is (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is C.C.Clc1ccc(C2([C@@H]3CO3)CCC2)cc1.FC(F)(F)c1ccc(OC[C@H]2CCCNC2)cc1.O[C@@H](CN1CCC[C@H](COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is WAJKRMDMWHDDNE-YVOGIBCPSA-N. The full InChI is InChI=1S/C25H29ClF3NO2.C13H16F3NO.C12H13ClO.2CH4/c26-21-8-4-19(5-9-21)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-22-10-6-20(7-11-22)25(27,28)29;14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;13-10-4-2-9(3-5-10)12(6-1-7-12)11-8-14-11;;/h4-11,18,23,31H,1-3,12-17H2;3-6,10,17H,1-2,7-9H2;2-5,11H,1,6-8H2;2*1H4/t18-,23-;10-;11-;;/m000../s1.
What are the key properties of (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine?
(2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 968.00 g/mol, XLogP of 13.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chlorophenyl)cyclobutyl]oxirane;(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol;methane;(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 161449770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).