(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate

C42H50F6N6O7 — CID 158671050

IUPAC(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate
SMILESCC(O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)O[C@H](C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O3.C12H16F3N3O.C9H10O3/c1-14(30-19(28)18(29-2)16-6-4-3-5-7-16)15-8-10-27(11-9-15)20-25-12-17(13-26-20)21(22,23)24;1-8(19)9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15;1-12-8(9(10)11)7-5-3-2-4-6-7/h3-7,12-15,18H,8-11H2,1-2H3;6-9,19H,2-5H2,1H3;2-6,8H,1H3,(H,10,11)/t14-,18+;;8-/m1.0/s1
InChIKeyIDYLBHDUAFXXPJ-PBYJNKCVSA-N
MW864.89 g/mol
LogP7.58
Rot. Bonds11

About (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate

(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 158671050) has the molecular formula C42H50F6N6O7 and a molecular weight of 864.89 g/mol. Its IUPAC name is (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate
PubChem CID158671050
Molecular FormulaC42H50F6N6O7
Molecular Weight864.89 g/mol
Exact Mass864.36
IUPAC Name(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate
SMILESCC(O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)O[C@H](C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C21H24F3N3O3.C12H16F3N3O.C9H10O3/c1-14(30-19(28)18(29-2)16-6-4-3-5-7-16)15-8-10-27(11-9-15)20-25-12-17(13-26-20)21(22,23)24;1-8(19)9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15;1-12-8(9(10)11)7-5-3-2-4-6-7/h3-7,12-15,18H,8-11H2,1-2H3;6-9,19H,2-5H2,1H3;2-6,8H,1H3,(H,10,11)/t14-,18+;;8-/m1.0/s1
InChIKeyIDYLBHDUAFXXPJ-PBYJNKCVSA-N
XLogP7.58
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.89
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate (CID 158671050) is (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate is CC(O)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)O[C@H](C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is IDYLBHDUAFXXPJ-PBYJNKCVSA-N. The full InChI is InChI=1S/C21H24F3N3O3.C12H16F3N3O.C9H10O3/c1-14(30-19(28)18(29-2)16-6-4-3-5-7-16)15-8-10-27(11-9-15)20-25-12-17(13-26-20)21(22,23)24;1-8(19)9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15;1-12-8(9(10)11)7-5-3-2-4-6-7/h3-7,12-15,18H,8-11H2,1-2H3;6-9,19H,2-5H2,1H3;2-6,8H,1H3,(H,10,11)/t14-,18+;;8-/m1.0/s1.
What are the key properties of (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate?
(2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 864.89 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-phenylacetic acid;1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanol;[(1R)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 158671050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).