(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide

C17H22F6N2O2 — CID 90383865

IUPAC(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](C)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F6N2O2/c1-9(2)4-14(24)15(26)25-10(3)8-27-13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h5-7,9-10,14H,4,8,24H2,1-3H3,(H,25,26)/t10-,14+/m0/s1
InChIKeyUIWDLJLUALYZTQ-IINYFYTJSA-N
MW400.36 g/mol
LogP3.98
Rot. Bonds7

About (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide

(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide (PubChem CID 90383865) has the molecular formula C17H22F6N2O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide
PubChem CID90383865
Molecular FormulaC17H22F6N2O2
Molecular Weight400.36 g/mol
Exact Mass400.16
IUPAC Name(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N)C(=O)N[C@@H](C)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H22F6N2O2/c1-9(2)4-14(24)15(26)25-10(3)8-27-13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h5-7,9-10,14H,4,8,24H2,1-3H3,(H,25,26)/t10-,14+/m0/s1
InChIKeyUIWDLJLUALYZTQ-IINYFYTJSA-N
XLogP3.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide (CID 90383865) is (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](N)C(=O)N[C@@H](C)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide?
The InChIKey is UIWDLJLUALYZTQ-IINYFYTJSA-N. The full InChI is InChI=1S/C17H22F6N2O2/c1-9(2)4-14(24)15(26)25-10(3)8-27-13-6-11(16(18,19)20)5-12(7-13)17(21,22)23/h5-7,9-10,14H,4,8,24H2,1-3H3,(H,25,26)/t10-,14+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide?
(2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide has a molecular weight of 400.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[3,5-bis(trifluoromethyl)phenoxy]propan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90383865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).