1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea

C25H26F7N3OS — CID 24896889

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea (PubChem CID 24896889) has the molecular formula C25H26F7N3OS and a molecular weight of 549.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea
• PubChem CID: 24896889
• Molecular Formula: C25H26F7N3OS
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea
• SMILES: CC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C25H26F7N3OS/c1-23(2,3)20(21(36)35-10-4-5-19(35)14-6-8-17(26)9-7-14)34-22(37)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32/h6-9,11-13,19-20H,4-5,10H2,1-3H3,(H2,33,34,37)/t19-,20-/m1/s1
• InChIKey: JSUHMKCYAVUZCO-WOJBJXKFSA-N
• XLogP: 6.93
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea (CID 24896889) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea is CC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCC[C@@H]1c1ccc(F)cc1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea?

The InChIKey is JSUHMKCYAVUZCO-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H26F7N3OS/c1-23(2,3)20(21(36)35-10-4-5-19(35)14-6-8-17(26)9-7-14)34-22(37)33-18-12-15(24(27,28)29)11-16(13-18)25(30,31)32/h6-9,11-13,19-20H,4-5,10H2,1-3H3,(H2,33,34,37)/t19-,20-/m1/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea has a molecular weight of 549.56 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]thiourea is sourced from PubChem (CID 24896889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).