[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate

C22H26F3N3O5 — CID 152744005

About [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate

[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate (PubChem CID 152744005) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
• PubChem CID: 152744005
• Molecular Formula: C22H26F3N3O5
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.18
• IUPAC Name: [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
• SMILES: Cc1ccc(Oc2ccc(NC(=O)[C@@H](CCC(C)(C)C)OC(N)=O)cn2)cc1OC(F)(F)F
• InChI: InChI=1S/C22H26F3N3O5/c1-13-5-7-15(11-17(13)33-22(23,24)25)31-18-8-6-14(12-27-18)28-19(29)16(32-20(26)30)9-10-21(2,3)4/h5-8,11-12,16H,9-10H2,1-4H3,(H2,26,30)(H,28,29)/t16-/m1/s1
• InChIKey: XXCCKSHKLLWPHE-MRXNPFEDSA-N
• XLogP: 5.31
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate?

The IUPAC name of [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate (CID 152744005) is [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate.

What is the SMILES notation for [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate?

The canonical SMILES for [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate is Cc1ccc(Oc2ccc(NC(=O)[C@@H](CCC(C)(C)C)OC(N)=O)cn2)cc1OC(F)(F)F.

What is the InChIKey of [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate?

The InChIKey is XXCCKSHKLLWPHE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26F3N3O5/c1-13-5-7-15(11-17(13)33-22(23,24)25)31-18-8-6-14(12-27-18)28-19(29)16(32-20(26)30)9-10-21(2,3)4/h5-8,11-12,16H,9-10H2,1-4H3,(H2,26,30)(H,28,29)/t16-/m1/s1.

What are the key properties of [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate?

[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate has a molecular weight of 469.46 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate is sourced from PubChem (CID 152744005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).