[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H36F6N4O6 — CID 59648038

IUPAC[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCO
InChIInChI=1S/C34H36F6N4O6/c35-33(36,37)23-6-8-24(9-7-23)50-32(31(48)43-17-15-42(16-18-43)27-4-1-2-5-28(27)49-21-20-46)12-3-14-44(29(32)11-19-45)30(47)25-22-41-13-10-26(25)34(38,39)40/h1-2,4-10,13,22,29,45-46H,3,11-12,14-21H2/t29-,32+/m1/s1
InChIKeyBBTFSYCTTSIFMP-PPTMTGTBSA-N
MW710.67 g/mol
LogP4.64
Rot. Bonds10

About [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648038) has the molecular formula C34H36F6N4O6 and a molecular weight of 710.67 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648038
Molecular FormulaC34H36F6N4O6
Molecular Weight710.67 g/mol
Exact Mass710.25
IUPAC Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCO
InChIInChI=1S/C34H36F6N4O6/c35-33(36,37)23-6-8-24(9-7-23)50-32(31(48)43-17-15-42(16-18-43)27-4-1-2-5-28(27)49-21-20-46)12-3-14-44(29(32)11-19-45)30(47)25-22-41-13-10-26(25)34(38,39)40/h1-2,4-10,13,22,29,45-46H,3,11-12,14-21H2/t29-,32+/m1/s1
InChIKeyBBTFSYCTTSIFMP-PPTMTGTBSA-N
XLogP4.64
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648038) is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccc3OCCO)CC2)[C@H]1CCO.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is BBTFSYCTTSIFMP-PPTMTGTBSA-N. The full InChI is InChI=1S/C34H36F6N4O6/c35-33(36,37)23-6-8-24(9-7-23)50-32(31(48)43-17-15-42(16-18-43)27-4-1-2-5-28(27)49-21-20-46)12-3-14-44(29(32)11-19-45)30(47)25-22-41-13-10-26(25)34(38,39)40/h1-2,4-10,13,22,29,45-46H,3,11-12,14-21H2/t29-,32+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 710.67 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-2-(2-hydroxyethyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).