4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline

C22H16ClF6N5OS — CID 167421746

About 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline

4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline (PubChem CID 167421746) has the molecular formula C22H16ClF6N5OS and a molecular weight of 547.91 g/mol. Its IUPAC name is 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline.

Molecular Properties

• Compound Name: 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline
• PubChem CID: 167421746
• Molecular Formula: C22H16ClF6N5OS
• Molecular Weight: 547.91 g/mol
• Exact Mass: 547.07
• IUPAC Name: 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline
• SMILES: Nc1ccc(Cl)c(F)c1-c1ccc(C(CCOC(F)F)n2cc(-c3scnc3C(F)(F)F)cn2)nc1
• InChI: InChI=1S/C22H16ClF6N5OS/c23-13-2-3-14(30)17(18(13)24)11-1-4-15(31-7-11)16(5-6-35-21(25)26)34-9-12(8-33-34)19-20(22(27,28)29)32-10-36-19/h1-4,7-10,16,21H,5-6,30H2
• InChIKey: KSBKHIATNNXGQI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.91
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline?

The IUPAC name of 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline (CID 167421746) is 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline.

What is the SMILES notation for 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline?

The canonical SMILES for 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline is Nc1ccc(Cl)c(F)c1-c1ccc(C(CCOC(F)F)n2cc(-c3scnc3C(F)(F)F)cn2)nc1.

What is the InChIKey of 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline?

The InChIKey is KSBKHIATNNXGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N5OS/c23-13-2-3-14(30)17(18(13)24)11-1-4-15(31-7-11)16(5-6-35-21(25)26)34-9-12(8-33-34)19-20(22(27,28)29)32-10-36-19/h1-4,7-10,16,21H,5-6,30H2.

What are the key properties of 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline?

4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline has a molecular weight of 547.91 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[6-[3-(difluoromethoxy)-1-[4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-1-yl]propyl]-3-pyridinyl]-3-fluoroaniline is sourced from PubChem (CID 167421746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).