(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

C26H29F6N3O4 — CID 98354333

IUPAC(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1cnn(CCN(C[C@@H](O)COc2cccc(C(F)(F)F)c2)C[C@@H](O)COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H29F6N3O4/c1-18-12-33-35(13-18)9-8-34(14-21(36)16-38-23-6-2-4-19(10-23)25(27,28)29)15-22(37)17-39-24-7-3-5-20(11-24)26(30,31)32/h2-7,10-13,21-22,36-37H,8-9,14-17H2,1H3/t21-,22-/m1/s1
InChIKeyIQKVAPZKPPTNFS-FGZHOGPDSA-N
MW561.52 g/mol
LogP4.41
Rot. Bonds13

About (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 98354333) has the molecular formula C26H29F6N3O4 and a molecular weight of 561.52 g/mol. Its IUPAC name is (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID98354333
Molecular FormulaC26H29F6N3O4
Molecular Weight561.52 g/mol
Exact Mass561.21
IUPAC Name(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCc1cnn(CCN(C[C@@H](O)COc2cccc(C(F)(F)F)c2)C[C@@H](O)COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H29F6N3O4/c1-18-12-33-35(13-18)9-8-34(14-21(36)16-38-23-6-2-4-19(10-23)25(27,28)29)15-22(37)17-39-24-7-3-5-20(11-24)26(30,31)32/h2-7,10-13,21-22,36-37H,8-9,14-17H2,1H3/t21-,22-/m1/s1
InChIKeyIQKVAPZKPPTNFS-FGZHOGPDSA-N
XLogP4.41
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (CID 98354333) is (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is Cc1cnn(CCN(C[C@@H](O)COc2cccc(C(F)(F)F)c2)C[C@@H](O)COc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is IQKVAPZKPPTNFS-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H29F6N3O4/c1-18-12-33-35(13-18)9-8-34(14-21(36)16-38-23-6-2-4-19(10-23)25(27,28)29)15-22(37)17-39-24-7-3-5-20(11-24)26(30,31)32/h2-7,10-13,21-22,36-37H,8-9,14-17H2,1H3/t21-,22-/m1/s1.
What are the key properties of (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
(2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 561.52 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-[2-(4-methylpyrazol-1-yl)ethyl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 98354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).