(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C20H25F3N2O2 — CID 118429750

IUPAC(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCOc1cnccc1-c1ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O2/c1-13(2)10-19(3,24)12-27-17-6-5-14(9-16(17)20(21,22)23)15-7-8-25-11-18(15)26-4/h5-9,11,13H,10,12,24H2,1-4H3/t19-/m0/s1
InChIKeyZKULRVLUDZUZOJ-IBGZPJMESA-N
MW382.43 g/mol
LogP4.92
Rot. Bonds7

About (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429750) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429750
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCOc1cnccc1-c1ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O2/c1-13(2)10-19(3,24)12-27-17-6-5-14(9-16(17)20(21,22)23)15-7-8-25-11-18(15)26-4/h5-9,11,13H,10,12,24H2,1-4H3/t19-/m0/s1
InChIKeyZKULRVLUDZUZOJ-IBGZPJMESA-N
XLogP4.92
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
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-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429750) is (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is COc1cnccc1-c1ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is ZKULRVLUDZUZOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-13(2)10-19(3,24)12-27-17-6-5-14(9-16(17)20(21,22)23)15-7-8-25-11-18(15)26-4/h5-9,11,13H,10,12,24H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 382.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-methoxy-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).