(2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C28H29F3N2O2 — CID 68765409

About (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

(2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 68765409) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
• PubChem CID: 68765409
• Molecular Formula: C28H29F3N2O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
• SMILES: CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCO2)c1ccccc1
• InChI: InChI=1S/C28H29F3N2O2/c1-32-27(34)26(20-6-3-2-4-7-20)33-24(21-12-16-25-22(18-21)8-5-17-35-25)15-11-19-9-13-23(14-10-19)28(29,30)31/h2-4,6-7,9-10,12-14,16,18,24,26,33H,5,8,11,15,17H2,1H3,(H,32,34)/t24-,26+/m1/s1
• InChIKey: CRXDMVNBOMQOKX-RSXGOPAZSA-N
• XLogP: 5.78
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 68765409) is (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCO2)c1ccccc1.

What is the InChIKey of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?

The InChIKey is CRXDMVNBOMQOKX-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-32-27(34)26(20-6-3-2-4-7-20)33-24(21-12-16-25-22(18-21)8-5-17-35-25)15-11-19-9-13-23(14-10-19)28(29,30)31/h2-4,6-7,9-10,12-14,16,18,24,26,33H,5,8,11,15,17H2,1H3,(H,32,34)/t24-,26+/m1/s1.

What are the key properties of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?

(2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 482.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 68765409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).