tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C35H38F3N5O5S — CID 126665656

About tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126665656) has the molecular formula C35H38F3N5O5S and a molecular weight of 697.78 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 126665656
• Molecular Formula: C35H38F3N5O5S
• Molecular Weight: 697.78 g/mol
• Exact Mass: 697.25
• IUPAC Name: tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(S(C)(=O)=O)c3)c2)c1
• InChI: InChI=1S/C35H38F3N5O5S/c1-34(2,3)48-33(45)40-21-23-8-5-12-27(16-23)43-29(19-30(42-43)35(36,37)38)32(44)41-26-11-6-9-24(17-26)31(39-20-22-14-15-22)25-10-7-13-28(18-25)49(4,46)47/h5-13,16-19,22,31,39H,14-15,20-21H2,1-4H3,(H,40,45)(H,41,44)
• InChIKey: UFBRDJLUMWZIRU-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.78
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 126665656) is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(S(C)(=O)=O)c3)c2)c1.

What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is UFBRDJLUMWZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O5S/c1-34(2,3)48-33(45)40-21-23-8-5-12-27(16-23)43-29(19-30(42-43)35(36,37)38)32(44)41-26-11-6-9-24(17-26)31(39-20-22-14-15-22)25-10-7-13-28(18-25)49(4,46)47/h5-13,16-19,22,31,39H,14-15,20-21H2,1-4H3,(H,40,45)(H,41,44).

What are the key properties of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 697.78 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).