tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate

C31H40F3N3O6 — CID 57260598

About tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate (PubChem CID 57260598) has the molecular formula C31H40F3N3O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate
• PubChem CID: 57260598
• Molecular Formula: C31H40F3N3O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.29
• IUPAC Name: tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate
• SMILES: CC(CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40F3N3O6/c1-21(35-28(40)43-29(2,3)4)18-26(38)36-25(20-42-19-22-8-6-5-7-9-22)27(39)37-16-14-30(41,15-17-37)23-10-12-24(13-11-23)31(32,33)34/h5-13,21,25,41H,14-20H2,1-4H3,(H,35,40)(H,36,38)/t21?,25-/m1/s1
• InChIKey: OCWFKWIGCIBMCD-UIDYPRJRSA-N
• XLogP: 4.52
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate (CID 57260598) is tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate is CC(CC(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate?

The InChIKey is OCWFKWIGCIBMCD-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H40F3N3O6/c1-21(35-28(40)43-29(2,3)4)18-26(38)36-25(20-42-19-22-8-6-5-7-9-22)27(39)37-16-14-30(41,15-17-37)23-10-12-24(13-11-23)31(32,33)34/h5-13,21,25,41H,14-20H2,1-4H3,(H,35,40)(H,36,38)/t21?,25-/m1/s1.

What are the key properties of tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 607.67 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57260598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).