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

C20H23F5N2O — CID 118429827

IUPAC(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H23F5N2O/c1-12(2)10-19(3,26)11-28-17-5-4-13(8-15(17)20(23,24)25)14-6-7-27-16(9-14)18(21)22/h4-9,12,18H,10-11,26H2,1-3H3/t19-/m0/s1
InChIKeyIZPCBCVMTALJQY-IBGZPJMESA-N
MW402.41 g/mol
LogP5.85
Rot. Bonds7

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

(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429827) has the molecular formula C20H23F5N2O and a molecular weight of 402.41 g/mol. Its IUPAC name is (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429827
Molecular FormulaC20H23F5N2O
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC Name(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H23F5N2O/c1-12(2)10-19(3,26)11-28-17-5-4-13(8-15(17)20(23,24)25)14-6-7-27-16(9-14)18(21)22/h4-9,12,18H,10-11,26H2,1-3H3/t19-/m0/s1
InChIKeyIZPCBCVMTALJQY-IBGZPJMESA-N
XLogP5.85
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
US10155760, Example 74
CID 91938067
US10155760, Example 23
CID 118419711
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 19
CID 118419969
US10155760, Example 36
CID 118420147
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
US10155760, Example 5
CID 118420335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429827) is (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is IZPCBCVMTALJQY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23F5N2O/c1-12(2)10-19(3,26)11-28-17-5-4-13(8-15(17)20(23,24)25)14-6-7-27-16(9-14)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-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 402.41 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(difluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).