(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide

C20H19F7N2O2 — CID 118661186

IUPAC(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide
SMILESN[C@@H](Cc1cccc(F)c1)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F7N2O2/c21-15-4-1-3-12(7-15)8-17(28)18(30)29-5-2-6-31-16-10-13(19(22,23)24)9-14(11-16)20(25,26)27/h1,3-4,7,9-11,17H,2,5-6,8,28H2,(H,29,30)/t17-/m0/s1
InChIKeyVJMMQGBWRQQYBZ-KRWDZBQOSA-N
MW452.37 g/mol
LogP4.32
Rot. Bonds8

About (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide

(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide (PubChem CID 118661186) has the molecular formula C20H19F7N2O2 and a molecular weight of 452.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide
PubChem CID118661186
Molecular FormulaC20H19F7N2O2
Molecular Weight452.37 g/mol
Exact Mass452.13
IUPAC Name(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide
SMILESN[C@@H](Cc1cccc(F)c1)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F7N2O2/c21-15-4-1-3-12(7-15)8-17(28)18(30)29-5-2-6-31-16-10-13(19(22,23)24)9-14(11-16)20(25,26)27/h1,3-4,7,9-11,17H,2,5-6,8,28H2,(H,29,30)/t17-/m0/s1
InChIKeyVJMMQGBWRQQYBZ-KRWDZBQOSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.32
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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Related Compounds

2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
CID 118661024
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
CID 119323433
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
2-amino-3-(3-fluorophenyl)-N',N'-dimethylpropanehydrazide
CID 116849968
(2S)-2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-phenylpropanamide
CID 119330600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide (CID 118661186) is (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide is N[C@@H](Cc1cccc(F)c1)C(=O)NCCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide?
The InChIKey is VJMMQGBWRQQYBZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F7N2O2/c21-15-4-1-3-12(7-15)8-17(28)18(30)29-5-2-6-31-16-10-13(19(22,23)24)9-14(11-16)20(25,26)27/h1,3-4,7,9-11,17H,2,5-6,8,28H2,(H,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide?
(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 452.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 118661186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).