(2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

C26H25F6N3O3 — CID 87567034

About (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide

(2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 87567034) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
• PubChem CID: 87567034
• Molecular Formula: C26H25F6N3O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.18
• IUPAC Name: (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-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)c1ccc(OC(F)F)c(OC)c1)c1ccc(F)cc1
• InChI: InChI=1S/C26H25F6N3O3/c1-33-24(36)23(16-5-8-18(27)9-6-16)35-19(10-3-15-4-12-22(34-14-15)26(30,31)32)17-7-11-20(38-25(28)29)21(13-17)37-2/h4-9,11-14,19,23,25,35H,3,10H2,1-2H3,(H,33,36)/t19-,23-/m0/s1
• InChIKey: HBZQYWAEVPEUGN-CVDCTZTESA-N
• XLogP: 5.60
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide (CID 87567034) is (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-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)c1ccc(OC(F)F)c(OC)c1)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

The InChIKey is HBZQYWAEVPEUGN-CVDCTZTESA-N. The full InChI is InChI=1S/C26H25F6N3O3/c1-33-24(36)23(16-5-8-18(27)9-6-16)35-19(10-3-15-4-12-22(34-14-15)26(30,31)32)17-7-11-20(38-25(28)29)21(13-17)37-2/h4-9,11-14,19,23,25,35H,3,10H2,1-2H3,(H,33,36)/t19-,23-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide?

(2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 541.49 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 87567034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).