methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate

C27H29F3N4O3 — CID 118103404

About methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate

methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 118103404) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 118103404
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1
• InChI: InChI=1S/C27H29F3N4O3/c1-16-12-19(14-21(13-16)33-25-31-11-10-23(34-25)27(28,29)30)18-6-9-22(32-15-18)26(2,36)20-7-4-17(5-8-20)24(35)37-3/h6,9-15,17,20,36H,4-5,7-8H2,1-3H3,(H,31,33,34)
• InChIKey: GJUHLDGHZUKAJJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate (CID 118103404) is methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cn2)CC1.

What is the InChIKey of methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is GJUHLDGHZUKAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16-12-19(14-21(13-16)33-25-31-11-10-23(34-25)27(28,29)30)18-6-9-22(32-15-18)26(2,36)20-7-4-17(5-8-20)24(35)37-3/h6,9-15,17,20,36H,4-5,7-8H2,1-3H3,(H,31,33,34).

What are the key properties of methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate?

methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118103404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).