tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C32H38F3N5O6 — CID 86586851

About tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 86586851) has the molecular formula C32H38F3N5O6 and a molecular weight of 645.68 g/mol. Its IUPAC name is tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 86586851
• Molecular Formula: C32H38F3N5O6
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.28
• IUPAC Name: tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
• SMILES: CN(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3cc(COC4CCCCO4)cn3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C32H38F3N5O6/c1-31(2,3)46-30(43)38-25-15-26(39(4)5)23(32(33,34)35)14-24(25)37-28(42)16-27(41)21-9-8-10-22(13-21)40-18-20(17-36-40)19-45-29-11-6-7-12-44-29/h8-10,13-15,17-18,29H,6-7,11-12,16,19H2,1-5H3,(H,37,42)(H,38,43)
• InChIKey: XRHYZWTWMLLKBA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 86586851) is tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is CN(C)c1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3cc(COC4CCCCO4)cn3)c2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

The InChIKey is XRHYZWTWMLLKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O6/c1-31(2,3)46-30(43)38-25-15-26(39(4)5)23(32(33,34)35)14-24(25)37-28(42)16-27(41)21-9-8-10-22(13-21)40-18-20(17-36-40)19-45-29-11-6-7-12-44-29/h8-10,13-15,17-18,29H,6-7,11-12,16,19H2,1-5H3,(H,37,42)(H,38,43).

What are the key properties of tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?

tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 645.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(dimethylamino)-2-[[3-[3-[4-(oxan-2-yloxymethyl)pyrazol-1-yl]phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86586851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).