[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol

C66H76F9N3O14 — CID 160754664

IUPAC[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
SMILESC[C@@](O)(CO)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1.C[C@@]1(CO)CO1.C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)CO1.Oc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3NO5.C22H24F3NO4.C18H18F3NO3.C4H8O2/c1-21(28,14-27)15-29-17-4-2-16(3-5-17)26-12-10-19(11-13-26)30-18-6-8-20(9-7-18)31-22(23,24)25;1-21(15-28-21)14-27-17-4-2-16(3-5-17)26-12-10-19(11-13-26)29-18-6-8-20(9-7-18)30-22(23,24)25;19-18(20,21)25-17-7-5-15(6-8-17)24-16-9-11-22(12-10-16)13-1-3-14(23)4-2-13;1-4(2-5)3-6-4/h2-9,19,27-28H,10-15H2,1H3;2-9,19H,10-15H2,1H3;1-8,16,23H,9-12H2;5H,2-3H2,1H3/t2*21-;;4-/m10.1/s1
InChIKeyRXGUBXDGFDRVPZ-MRDBYATFSA-N
MW1306.32 g/mol
LogP12.66
Rot. Bonds20

About [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol

[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol (PubChem CID 160754664) has the molecular formula C66H76F9N3O14 and a molecular weight of 1306.32 g/mol. Its IUPAC name is [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol.

Molecular Properties

Compound Name[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
PubChem CID160754664
Molecular FormulaC66H76F9N3O14
Molecular Weight1306.32 g/mol
Exact Mass1305.52
IUPAC Name[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol
SMILESC[C@@](O)(CO)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1.C[C@@]1(CO)CO1.C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)CO1.Oc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H26F3NO5.C22H24F3NO4.C18H18F3NO3.C4H8O2/c1-21(28,14-27)15-29-17-4-2-16(3-5-17)26-12-10-19(11-13-26)30-18-6-8-20(9-7-18)31-22(23,24)25;1-21(15-28-21)14-27-17-4-2-16(3-5-17)26-12-10-19(11-13-26)29-18-6-8-20(9-7-18)30-22(23,24)25;19-18(20,21)25-17-7-5-15(6-8-17)24-16-9-11-22(12-10-16)13-1-3-14(23)4-2-13;1-4(2-5)3-6-4/h2-9,19,27-28H,10-15H2,1H3;2-9,19H,10-15H2,1H3;1-8,16,23H,9-12H2;5H,2-3H2,1H3/t2*21-;;4-/m10.1/s1
InChIKeyRXGUBXDGFDRVPZ-MRDBYATFSA-N
XLogP12.66
TPSA189.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.32
LogP ≤ 512.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol?
The IUPAC name of [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol (CID 160754664) is [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol.
What is the SMILES notation for [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol?
The canonical SMILES for [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol is C[C@@](O)(CO)COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1.C[C@@]1(CO)CO1.C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)CO1.Oc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol?
The InChIKey is RXGUBXDGFDRVPZ-MRDBYATFSA-N. The full InChI is InChI=1S/C22H26F3NO5.C22H24F3NO4.C18H18F3NO3.C4H8O2/c1-21(28,14-27)15-29-17-4-2-16(3-5-17)26-12-10-19(11-13-26)30-18-6-8-20(9-7-18)31-22(23,24)25;1-21(15-28-21)14-27-17-4-2-16(3-5-17)26-12-10-19(11-13-26)29-18-6-8-20(9-7-18)30-22(23,24)25;19-18(20,21)25-17-7-5-15(6-8-17)24-16-9-11-22(12-10-16)13-1-3-14(23)4-2-13;1-4(2-5)3-6-4/h2-9,19,27-28H,10-15H2,1H3;2-9,19H,10-15H2,1H3;1-8,16,23H,9-12H2;5H,2-3H2,1H3/t2*21-;;4-/m10.1/s1.
What are the key properties of [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol?
[(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol has a molecular weight of 1306.32 g/mol, XLogP of 12.66, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyloxiran-2-yl]methanol;1-[4-[[(2R)-2-methyloxiran-2-yl]methoxy]phenyl]-4-[4-(trifluoromethoxy)phenoxy]piperidine;(2R)-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propane-1,2-diol;4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenol is sourced from PubChem (CID 160754664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).