(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide

C25H24F4N2O — CID 69044596

IUPAC(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccccc1F
InChIInChI=1S/C25H24F4N2O/c1-30-24(32)23(19-9-3-2-4-10-19)31(22-12-6-5-11-21(22)26)17-7-8-18-13-15-20(16-14-18)25(27,28)29/h2-6,9-16,23H,7-8,17H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyGVIHPJITAJATHR-QHCPKHFHSA-N
MW444.47 g/mol
LogP5.77
Rot. Bonds8

About (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide

(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide (PubChem CID 69044596) has the molecular formula C25H24F4N2O and a molecular weight of 444.47 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
PubChem CID69044596
Molecular FormulaC25H24F4N2O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccccc1F
InChIInChI=1S/C25H24F4N2O/c1-30-24(32)23(19-9-3-2-4-10-19)31(22-12-6-5-11-21(22)26)17-7-8-18-13-15-20(16-14-18)25(27,28)29/h2-6,9-16,23H,7-8,17H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyGVIHPJITAJATHR-QHCPKHFHSA-N
XLogP5.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide (CID 69044596) is (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide is CNC(=O)[C@H](c1ccccc1)N(CCCc1ccc(C(F)(F)F)cc1)c1ccccc1F.
What is the InChIKey of (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?
The InChIKey is GVIHPJITAJATHR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F4N2O/c1-30-24(32)23(19-9-3-2-4-10-19)31(22-12-6-5-11-21(22)26)17-7-8-18-13-15-20(16-14-18)25(27,28)29/h2-6,9-16,23H,7-8,17H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide?
(2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide has a molecular weight of 444.47 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-N-[3-[4-(trifluoromethyl)phenyl]propyl]anilino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 69044596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).