trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate

C25H28F3N5O3 — CID 118160859

About trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate

trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118160859) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate
• PubChem CID: 118160859
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@](O)(c2cn(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1(C)C
• InChI: InChI=1S/C25H28F3N5O3/c1-15-9-16(31-22-29-8-6-19(32-22)25(26,27)28)11-17(10-15)33-12-20(30-14-33)24(35)7-5-18(21(34)36-4)23(2,3)13-24/h6,8-12,14,18,35H,5,7,13H2,1-4H3,(H,29,31,32)/t18-,24+/m0/s1
• InChIKey: PLBXCAVPFCBREC-MHECFPHRSA-N
• XLogP: 4.92
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate (CID 118160859) is trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@](O)(c2cn(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1(C)C.

What is the InChIKey of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate?

The InChIKey is PLBXCAVPFCBREC-MHECFPHRSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-15-9-16(31-22-29-8-6-19(32-22)25(26,27)28)11-17(10-15)33-12-20(30-14-33)24(35)7-5-18(21(34)36-4)23(2,3)13-24/h6,8-12,14,18,35H,5,7,13H2,1-4H3,(H,29,31,32)/t18-,24+/m0/s1.

What are the key properties of trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate?

trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118160859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).