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

C17H19F4N5O — CID 166152944

IUPAC2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2C[C@H](F)CN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H19F4N5O/c1-9-15(13-4-3-10(5-14(13)27)17(19,20)21)24-25-16(22-9)23-12-6-11(18)7-26(2)8-12/h3-5,11-12,27H,6-8H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1
InChIKeyLNKDDLQDUAFGGS-NWDGAFQWSA-N
MW385.37 g/mol
LogP3.03
Rot. Bonds3

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

2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 166152944) has the molecular formula C17H19F4N5O and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID166152944
Molecular FormulaC17H19F4N5O
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(N[C@@H]2C[C@H](F)CN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C17H19F4N5O/c1-9-15(13-4-3-10(5-14(13)27)17(19,20)21)24-25-16(22-9)23-12-6-11(18)7-26(2)8-12/h3-5,11-12,27H,6-8H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1
InChIKeyLNKDDLQDUAFGGS-NWDGAFQWSA-N
XLogP3.03
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 166152944) is 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(N[C@@H]2C[C@H](F)CN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is LNKDDLQDUAFGGS-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H19F4N5O/c1-9-15(13-4-3-10(5-14(13)27)17(19,20)21)24-25-16(22-9)23-12-6-11(18)7-26(2)8-12/h3-5,11-12,27H,6-8H2,1-2H3,(H,22,23,25)/t11-,12+/m0/s1.
What are the key properties of 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 385.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).