(2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

C27H27F4N3O3 — CID 68764288

About (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

(2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 68764288) has the molecular formula C27H27F4N3O3 and a molecular weight of 517.52 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
• PubChem CID: 68764288
• Molecular Formula: C27H27F4N3O3
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.20
• IUPAC Name: (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
• SMILES: CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1
• InChI: InChI=1S/C27H27F4N3O3/c1-32-26(35)25(18-5-8-20(28)9-6-18)34-21(10-3-17-4-12-24(33-16-17)27(29,30)31)19-7-11-22-23(15-19)37-14-2-13-36-22/h4-9,11-12,15-16,21,25,34H,2-3,10,13-14H2,1H3,(H,32,35)/t21-,25+/m1/s1
• InChIKey: SVICERXEDCVFRB-BWKNWUBXSA-N
• XLogP: 5.15
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The IUPAC name of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 68764288) is (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

What is the SMILES notation for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The canonical SMILES for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is CNC(=O)[C@@H](N[C@H](CCc1ccc(C(F)(F)F)nc1)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The InChIKey is SVICERXEDCVFRB-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H27F4N3O3/c1-32-26(35)25(18-5-8-20(28)9-6-18)34-21(10-3-17-4-12-24(33-16-17)27(29,30)31)19-7-11-22-23(15-19)37-14-2-13-36-22/h4-9,11-12,15-16,21,25,34H,2-3,10,13-14H2,1H3,(H,32,35)/t21-,25+/m1/s1.

What are the key properties of (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

(2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 517.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 68764288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).