methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate

C26H21F3N4O2S — CID 67432786

About methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate

methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate (PubChem CID 67432786) has the molecular formula C26H21F3N4O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate
• PubChem CID: 67432786
• Molecular Formula: C26H21F3N4O2S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.13
• IUPAC Name: methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2(c3ncc(-c4cc(C)cc(Nc5nccc(C(F)(F)F)n5)c4)s3)CC2)cc1
• InChI: InChI=1S/C26H21F3N4O2S/c1-15-11-17(13-19(12-15)32-24-30-10-7-21(33-24)26(27,28)29)20-14-31-23(36-20)25(8-9-25)18-5-3-16(4-6-18)22(34)35-2/h3-7,10-14H,8-9H2,1-2H3,(H,30,32,33)
• InChIKey: PGRAIVQRXNOFDB-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate?

The IUPAC name of methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate (CID 67432786) is methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate.

What is the SMILES notation for methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate?

The canonical SMILES for methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate is COC(=O)c1ccc(C2(c3ncc(-c4cc(C)cc(Nc5nccc(C(F)(F)F)n5)c4)s3)CC2)cc1.

What is the InChIKey of methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate?

The InChIKey is PGRAIVQRXNOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2S/c1-15-11-17(13-19(12-15)32-24-30-10-7-21(33-24)26(27,28)29)20-14-31-23(36-20)25(8-9-25)18-5-3-16(4-6-18)22(34)35-2/h3-7,10-14H,8-9H2,1-2H3,(H,30,32,33).

What are the key properties of methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate?

methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate has a molecular weight of 510.54 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate is sourced from PubChem (CID 67432786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).