tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

C35H36F4N2O4 — CID 123184749

About tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 123184749) has the molecular formula C35H36F4N2O4 and a molecular weight of 624.68 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 123184749
• Molecular Formula: C35H36F4N2O4
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.26
• IUPAC Name: tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CC(C(C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
• InChI: InChI=1S/C35H36F4N2O4/c1-21(35(37,38)39)29(24-13-11-22(12-14-24)19-41-20-27-26(31(41)43)9-6-10-28(27)36)30(42)40-25-8-5-7-23(17-25)18-34(15-16-34)32(44)45-33(2,3)4/h5-14,17,20-21,29,43H,15-16,18-19H2,1-4H3,(H,40,42)
• InChIKey: YLCASIXXPLBDRY-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (CID 123184749) is tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is CC(C(C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F.

What is the InChIKey of tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is YLCASIXXPLBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N2O4/c1-21(35(37,38)39)29(24-13-11-22(12-14-24)19-41-20-27-26(31(41)43)9-6-10-28(27)36)30(42)40-25-8-5-7-23(17-25)18-34(15-16-34)32(44)45-33(2,3)4/h5-14,17,20-21,29,43H,15-16,18-19H2,1-4H3,(H,40,42).

What are the key properties of tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 624.68 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[3-[[4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).