(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide

C18H24F6N2O2 — CID 118661055

IUPAC(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H24F6N2O2/c1-11(2)7-15(25-3)16(27)26-5-4-6-28-14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h8-11,15,25H,4-7H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyQSBVLGVBANRNMT-HNNXBMFYSA-N
MW414.39 g/mol
LogP4.24
Rot. Bonds9

About (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 118661055) has the molecular formula C18H24F6N2O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide
PubChem CID118661055
Molecular FormulaC18H24F6N2O2
Molecular Weight414.39 g/mol
Exact Mass414.17
IUPAC Name(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide
SMILESCN[C@@H](CC(C)C)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H24F6N2O2/c1-11(2)7-15(25-3)16(27)26-5-4-6-28-14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h8-11,15,25H,4-7H2,1-3H3,(H,26,27)/t15-/m0/s1
InChIKeyQSBVLGVBANRNMT-HNNXBMFYSA-N
XLogP4.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide (CID 118661055) is (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide is CN[C@@H](CC(C)C)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is QSBVLGVBANRNMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24F6N2O2/c1-11(2)7-15(25-3)16(27)26-5-4-6-28-14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h8-11,15,25H,4-7H2,1-3H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 414.39 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 118661055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).