trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide

C21H20F3N5O2S — CID 67432691

About trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide

trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide (PubChem CID 67432691) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 67432691
• Molecular Formula: C21H20F3N5O2S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.13
• IUPAC Name: trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(N)=O)C3)s2)c1
• InChI: InChI=1S/C21H20F3N5O2S/c1-11-6-13(8-14(7-11)28-19-26-5-3-16(29-19)21(22,23)24)15-10-27-18(32-15)20(31)4-2-12(9-20)17(25)30/h3,5-8,10,12,31H,2,4,9H2,1H3,(H2,25,30)(H,26,28,29)/t12-,20+/m0/s1
• InChIKey: XEXGTQWUQDREQW-FKIZINRSSA-N
• XLogP: 4.14
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide (CID 67432691) is trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(N)=O)C3)s2)c1.

What is the InChIKey of trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide?

The InChIKey is XEXGTQWUQDREQW-FKIZINRSSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-11-6-13(8-14(7-11)28-19-26-5-3-16(29-19)21(22,23)24)15-10-27-18(32-15)20(31)4-2-12(9-20)17(25)30/h3,5-8,10,12,31H,2,4,9H2,1H3,(H2,25,30)(H,26,28,29)/t12-,20+/m0/s1.

What are the key properties of trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide?

trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 67432691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).