N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide

C22H22F3N3OS — CID 56520412

About N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide

N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 56520412) has the molecular formula C22H22F3N3OS and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 56520412
• Molecular Formula: C22H22F3N3OS
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.14
• IUPAC Name: N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide
• SMILES: CC(CC(=O)NCCCc1nc(-c2ccncc2)cs1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H22F3N3OS/c1-15(16-4-6-18(7-5-16)22(23,24)25)13-20(29)27-10-2-3-21-28-19(14-30-21)17-8-11-26-12-9-17/h4-9,11-12,14-15H,2-3,10,13H2,1H3,(H,27,29)
• InChIKey: VBVRPLYNPSSJGS-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide (CID 56520412) is N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide is CC(CC(=O)NCCCc1nc(-c2ccncc2)cs1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide?

The InChIKey is VBVRPLYNPSSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3OS/c1-15(16-4-6-18(7-5-16)22(23,24)25)13-20(29)27-10-2-3-21-28-19(14-30-21)17-8-11-26-12-9-17/h4-9,11-12,14-15H,2-3,10,13H2,1H3,(H,27,29).

What are the key properties of N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide?

N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 433.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 56520412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).