N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide

C32H29F2N7O2S — CID 71065915

About N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide

N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide (PubChem CID 71065915) has the molecular formula C32H29F2N7O2S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
• PubChem CID: 71065915
• Molecular Formula: C32H29F2N7O2S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.21
• IUPAC Name: N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2nsc(NC(=O)NC(CCC(c3ccc(F)cc3)c3ccc(F)cc3)Cc3ncccn3)n2)cc1
• InChI: InChI=1S/C32H29F2N7O2S/c1-20(42)37-26-13-7-23(8-14-26)30-39-32(44-41-30)40-31(43)38-27(19-29-35-17-2-18-36-29)15-16-28(21-3-9-24(33)10-4-21)22-5-11-25(34)12-6-22/h2-14,17-18,27-28H,15-16,19H2,1H3,(H,37,42)(H2,38,39,40,41,43)
• InChIKey: XJZQHTMNPMOEON-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?

The IUPAC name of N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide (CID 71065915) is N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nsc(NC(=O)NC(CCC(c3ccc(F)cc3)c3ccc(F)cc3)Cc3ncccn3)n2)cc1.

What is the InChIKey of N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?

The InChIKey is XJZQHTMNPMOEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O2S/c1-20(42)37-26-13-7-23(8-14-26)30-39-32(44-41-30)40-31(43)38-27(19-29-35-17-2-18-36-29)15-16-28(21-3-9-24(33)10-4-21)22-5-11-25(34)12-6-22/h2-14,17-18,27-28H,15-16,19H2,1H3,(H,37,42)(H2,38,39,40,41,43).

What are the key properties of N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide?

N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide has a molecular weight of 613.69 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]carbamoylamino]-1,2,4-thiadiazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 71065915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).