(2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C19H22ClF4N5O3S2 — CID 129257897

About (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 129257897) has the molecular formula C19H22ClF4N5O3S2 and a molecular weight of 544.00 g/mol. Its IUPAC name is (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 129257897
• Molecular Formula: C19H22ClF4N5O3S2
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.08
• IUPAC Name: (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)[C@@H]1C[C@H](C(F)(F)F)CN1
• InChI: InChI=1S/C19H22ClF4N5O3S2/c20-12-8-16(34(31,32)29-18-27-5-6-33-18)13(21)9-14(12)25-3-1-2-4-26-17(30)15-7-11(10-28-15)19(22,23)24/h5-6,8-9,11,15,25,28H,1-4,7,10H2,(H,26,30)(H,27,29)/t11-,15-/m0/s1
• InChIKey: VHSGPQXVWWNPFE-NHYWBVRUSA-N
• XLogP: 3.59
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 129257897) is (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is O=C(NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)[C@@H]1C[C@H](C(F)(F)F)CN1.

What is the InChIKey of (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is VHSGPQXVWWNPFE-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H22ClF4N5O3S2/c20-12-8-16(34(31,32)29-18-27-5-6-33-18)13(21)9-14(12)25-3-1-2-4-26-17(30)15-7-11(10-28-15)19(22,23)24/h5-6,8-9,11,15,25,28H,1-4,7,10H2,(H,26,30)(H,27,29)/t11-,15-/m0/s1.

What are the key properties of (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

(2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 544.00 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129257897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).