benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate

C31H34ClF4N3O5 — CID 134322958

About benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate (PubChem CID 134322958) has the molecular formula C31H34ClF4N3O5 and a molecular weight of 640.07 g/mol. Its IUPAC name is benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate
• PubChem CID: 134322958
• Molecular Formula: C31H34ClF4N3O5
• Molecular Weight: 640.07 g/mol
• Exact Mass: 639.21
• IUPAC Name: benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCc1ccccc1)C(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CNC(=O)OC(C)(C)C)C(F)(F)F)c1
• InChI: InChI=1S/C31H34ClF4N3O5/c1-28(2,3)44-26(40)37-18-30(42,31(34,35)36)25-16-21(15-24(38-25)20-12-13-23(33)22(32)14-20)29(4,5)39(6)27(41)43-17-19-10-8-7-9-11-19/h7-16,42H,17-18H2,1-6H3,(H,37,40)
• InChIKey: IYYYEYZPFCJPSC-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.07
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate (CID 134322958) is benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(O)(CNC(=O)OC(C)(C)C)C(F)(F)F)c1.

What is the InChIKey of benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

The InChIKey is IYYYEYZPFCJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF4N3O5/c1-28(2,3)44-26(40)37-18-30(42,31(34,35)36)25-16-21(15-24(38-25)20-12-13-23(33)22(32)14-20)29(4,5)39(6)27(41)43-17-19-10-8-7-9-11-19/h7-16,42H,17-18H2,1-6H3,(H,37,40).

What are the key properties of benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate?

benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate has a molecular weight of 640.07 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-4-pyridinyl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 134322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).