(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine

C20H23F5N2O2 — CID 118420284

IUPAC(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C20H23F5N2O2/c1-12(2)10-19(3,26)11-28-16-5-4-13(9-17(16)29-20(23,24)25)14-6-7-27-15(8-14)18(21)22/h4-9,12,18H,10-11,26H2,1-3H3/t19-/m0/s1
InChIKeyOPLYCHUBAPFARE-IBGZPJMESA-N
MW418.41 g/mol
LogP5.73
Rot. Bonds8

About (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420284) has the molecular formula C20H23F5N2O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118420284
Molecular FormulaC20H23F5N2O2
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1OC(F)(F)F
InChIInChI=1S/C20H23F5N2O2/c1-12(2)10-19(3,26)11-28-16-5-4-13(9-17(16)29-20(23,24)25)14-6-7-27-15(8-14)18(21)22/h4-9,12,18H,10-11,26H2,1-3H3/t19-/m0/s1
InChIKeyOPLYCHUBAPFARE-IBGZPJMESA-N
XLogP5.73
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.73
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-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine (CID 118420284) is (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1OC(F)(F)F.
What is the InChIKey of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OPLYCHUBAPFARE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F5N2O2/c1-12(2)10-19(3,26)11-28-16-5-4-13(9-17(16)29-20(23,24)25)14-6-7-27-15(8-14)18(21)22/h4-9,12,18H,10-11,26H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 418.41 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).