(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol

C21H17F6N5O2 — CID 155667018

IUPAC(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Oc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)12-3-1-5-14(9-12)28-17-29-18(32-8-7-15(33)11-32)31-19(30-17)34-16-6-2-4-13(10-16)21(25,26)27/h1-6,9-10,15,33H,7-8,11H2,(H,28,29,30,31)/t15-/m0/s1
InChIKeyCQYIRMLJXCECTE-HNNXBMFYSA-N
MW485.39 g/mol
LogP5.02
Rot. Bonds5

About (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol

(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol (PubChem CID 155667018) has the molecular formula C21H17F6N5O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
PubChem CID155667018
Molecular FormulaC21H17F6N5O2
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC Name(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Oc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)12-3-1-5-14(9-12)28-17-29-18(32-8-7-15(33)11-32)31-19(30-17)34-16-6-2-4-13(10-16)21(25,26)27/h1-6,9-10,15,33H,7-8,11H2,(H,28,29,30,31)/t15-/m0/s1
InChIKeyCQYIRMLJXCECTE-HNNXBMFYSA-N
XLogP5.02
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol (CID 155667018) is (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol is O[C@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Oc3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The InChIKey is CQYIRMLJXCECTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F6N5O2/c22-20(23,24)12-3-1-5-14(9-12)28-17-29-18(32-8-7-15(33)11-32)31-19(30-17)34-16-6-2-4-13(10-16)21(25,26)27/h1-6,9-10,15,33H,7-8,11H2,(H,28,29,30,31)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 485.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 155667018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).