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

C16H18F3N5O — CID 166099128

IUPAC2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H18F3N5O/c1-9-14(12-5-4-10(7-13(12)25)16(17,18)19)23-24-15(21-9)22-11-3-2-6-20-8-11/h4-5,7,11,20,25H,2-3,6,8H2,1H3,(H,21,22,24)/t11-/m1/s1
InChIKeyNQFMJRCAZHJLOZ-LLVKDONJSA-N
MW353.35 g/mol
LogP2.74
Rot. Bonds3

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

2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 166099128) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID166099128
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C16H18F3N5O/c1-9-14(12-5-4-10(7-13(12)25)16(17,18)19)23-24-15(21-9)22-11-3-2-6-20-8-11/h4-5,7,11,20,25H,2-3,6,8H2,1H3,(H,21,22,24)/t11-/m1/s1
InChIKeyNQFMJRCAZHJLOZ-LLVKDONJSA-N
XLogP2.74
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 166099128) is 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(N[C@@H]2CCCNC2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is NQFMJRCAZHJLOZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-9-14(12-5-4-10(7-13(12)25)16(17,18)19)23-24-15(21-9)22-11-3-2-6-20-8-11/h4-5,7,11,20,25H,2-3,6,8H2,1H3,(H,21,22,24)/t11-/m1/s1.
What are the key properties of 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 353.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166099128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).