(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C20H26F3N3O — CID 135390135

IUPAC(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C20H26F3N3O/c1-12(2)10-19(5,24)11-27-18-7-6-15(9-16(18)20(21,22)23)17-8-13(3)25-14(4)26-17/h6-9,12H,10-11,24H2,1-5H3/t19-/m0/s1
InChIKeyVMTDOWLJVNNWRB-IBGZPJMESA-N
MW381.44 g/mol
LogP4.92
Rot. Bonds6

About (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135390135) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135390135
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C20H26F3N3O/c1-12(2)10-19(5,24)11-27-18-7-6-15(9-16(18)20(21,22)23)17-8-13(3)25-14(4)26-17/h6-9,12H,10-11,24H2,1-5H3/t19-/m0/s1
InChIKeyVMTDOWLJVNNWRB-IBGZPJMESA-N
XLogP4.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135390135) is (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)nc(C)n1.
What is the InChIKey of (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is VMTDOWLJVNNWRB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-12(2)10-19(5,24)11-27-18-7-6-15(9-16(18)20(21,22)23)17-8-13(3)25-14(4)26-17/h6-9,12H,10-11,24H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 381.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135390135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).