4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C33H40F4N6O4 — CID 76593146

About 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 76593146) has the molecular formula C33H40F4N6O4 and a molecular weight of 660.71 g/mol. Its IUPAC name is 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 76593146
• Molecular Formula: C33H40F4N6O4
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.30
• IUPAC Name: 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: CCC1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H40F4N6O4/c1-4-26-13-28(14-27(5-2)43(26)32(46)47-29-8-6-21(7-9-29)30(44)45)42(18-20-10-24(33(35,36)37)12-25(34)11-20)31-38-15-22(16-39-31)23-17-40-41(3)19-23/h10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45)
• InChIKey: ZDHLMGSQAGCPKP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 76593146) is 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CCC1CC(N(Cc2cc(F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

The InChIKey is ZDHLMGSQAGCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N6O4/c1-4-26-13-28(14-27(5-2)43(26)32(46)47-29-8-6-21(7-9-29)30(44)45)42(18-20-10-24(33(35,36)37)12-25(34)11-20)31-38-15-22(16-39-31)23-17-40-41(3)19-23/h10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,44,45).

What are the key properties of 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?

4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 660.71 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 76593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).