tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C22H21F5N4O4S2 — CID 134604791

About tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134604791) has the molecular formula C22H21F5N4O4S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• PubChem CID: 134604791
• Molecular Formula: C22H21F5N4O4S2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.09
• IUPAC Name: tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@@H](N)c2cc(F)ccc2F)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F5N4O4S2/c1-21(2,3)35-20(32)31(18-10-36-11-29-18)37(33,34)13-5-7-17(15(9-13)22(25,26)27)30-19(28)14-8-12(23)4-6-16(14)24/h4-11,19,30H,28H2,1-3H3/t19-/m1/s1
• InChIKey: YYXSIEWPHOYAKU-LJQANCHMSA-N
• XLogP: 5.64
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The IUPAC name of tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 134604791) is tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1ccc(N[C@@H](N)c2cc(F)ccc2F)c(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

The InChIKey is YYXSIEWPHOYAKU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21F5N4O4S2/c1-21(2,3)35-20(32)31(18-10-36-11-29-18)37(33,34)13-5-7-17(15(9-13)22(25,26)27)30-19(28)14-8-12(23)4-6-16(14)24/h4-11,19,30H,28H2,1-3H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?

tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 564.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(R)-amino-(2,5-difluorophenyl)methyl]amino]-3-(trifluoromethyl)phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134604791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).