(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol

C16H18F3N5O2 — CID 166099093

IUPAC(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol
SMILESCc1nc(N[C@@H]2CCNC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H18F3N5O2/c1-8-14(10-3-2-9(6-12(10)25)16(17,18)19)23-24-15(21-8)22-11-4-5-20-7-13(11)26/h2-3,6,11,13,20,25-26H,4-5,7H2,1H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyWLMBARQWSCIKLF-DGCLKSJQSA-N
MW369.35 g/mol
LogP1.71
Rot. Bonds3

About (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol

(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol (PubChem CID 166099093) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol
PubChem CID166099093
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol
SMILESCc1nc(N[C@@H]2CCNC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H18F3N5O2/c1-8-14(10-3-2-9(6-12(10)25)16(17,18)19)23-24-15(21-8)22-11-4-5-20-7-13(11)26/h2-3,6,11,13,20,25-26H,4-5,7H2,1H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyWLMBARQWSCIKLF-DGCLKSJQSA-N
XLogP1.71
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol (CID 166099093) is (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol is Cc1nc(N[C@@H]2CCNC[C@H]2O)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol?
The InChIKey is WLMBARQWSCIKLF-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-8-14(10-3-2-9(6-12(10)25)16(17,18)19)23-24-15(21-8)22-11-4-5-20-7-13(11)26/h2-3,6,11,13,20,25-26H,4-5,7H2,1H3,(H,21,22,24)/t11-,13-/m1/s1.
What are the key properties of (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol?
(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol has a molecular weight of 369.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol is sourced from PubChem (CID 166099093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).