(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide

C28H30F3N3O2 — CID 59553719

IUPAC(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCN2C)c1ccccc1
InChIInChI=1S/C28H30F3N3O2/c1-32-27(35)26(20-6-4-3-5-7-20)33-23(14-10-19-8-12-22(13-9-19)28(29,30)31)21-11-15-24-25(18-21)36-17-16-34(24)2/h3-9,11-13,15,18,23,26,33H,10,14,16-17H2,1-2H3,(H,32,35)/t23-,26-/m0/s1
InChIKeyCAPHHLRHPGGOCW-OZXSUGGESA-N
MW497.56 g/mol
LogP5.28
Rot. Bonds8

About (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide

(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide (PubChem CID 59553719) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
PubChem CID59553719
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide
SMILESCNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCN2C)c1ccccc1
InChIInChI=1S/C28H30F3N3O2/c1-32-27(35)26(20-6-4-3-5-7-20)33-23(14-10-19-8-12-22(13-9-19)28(29,30)31)21-11-15-24-25(18-21)36-17-16-34(24)2/h3-9,11-13,15,18,23,26,33H,10,14,16-17H2,1-2H3,(H,32,35)/t23-,26-/m0/s1
InChIKeyCAPHHLRHPGGOCW-OZXSUGGESA-N
XLogP5.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide (CID 59553719) is (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide is CNC(=O)[C@@H](N[C@@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCN2C)c1ccccc1.
What is the InChIKey of (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
The InChIKey is CAPHHLRHPGGOCW-OZXSUGGESA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-32-27(35)26(20-6-4-3-5-7-20)33-23(14-10-19-8-12-22(13-9-19)28(29,30)31)21-11-15-24-25(18-21)36-17-16-34(24)2/h3-9,11-13,15,18,23,26,33H,10,14,16-17H2,1-2H3,(H,32,35)/t23-,26-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide?
(2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide has a molecular weight of 497.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[(1S)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetamide is sourced from PubChem (CID 59553719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).