N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

C31H36F3N5O6 — CID 21055492

About N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (PubChem CID 21055492) has the molecular formula C31H36F3N5O6 and a molecular weight of 631.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
• PubChem CID: 21055492
• Molecular Formula: C31H36F3N5O6
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.26
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
• SMILES: COc1cc(OC)nc(Oc2cccc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(OC(F)(F)F)cc3)c2)n1
• InChI: InChI=1S/C31H36F3N5O6/c1-42-26-19-27(43-2)39-30(38-26)44-24-10-6-9-21(18-24)28(40)37-25(17-20-7-4-3-5-8-20)29(41)36-16-15-35-22-11-13-23(14-12-22)45-31(32,33)34/h6,9-14,18-20,25,35H,3-5,7-8,15-17H2,1-2H3,(H,36,41)(H,37,40)/t25-/m0/s1
• InChIKey: LMZPNOJFBNFTIS-VWLOTQADSA-N
• XLogP: 5.48
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (CID 21055492) is N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is COc1cc(OC)nc(Oc2cccc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(OC(F)(F)F)cc3)c2)n1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The InChIKey is LMZPNOJFBNFTIS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36F3N5O6/c1-42-26-19-27(43-2)39-30(38-26)44-24-10-6-9-21(18-24)28(40)37-25(17-20-7-4-3-5-8-20)29(41)36-16-15-35-22-11-13-23(14-12-22)45-31(32,33)34/h6,9-14,18-20,25,35H,3-5,7-8,15-17H2,1-2H3,(H,36,41)(H,37,40)/t25-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide has a molecular weight of 631.65 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is sourced from PubChem (CID 21055492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).