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

C34H42F4N6O4 — CID 123814782

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

4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 123814782) has the molecular formula C34H42F4N6O4 and a molecular weight of 674.74 g/mol. Its IUPAC name is 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• PubChem CID: 123814782
• Molecular Formula: C34H42F4N6O4
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.32
• IUPAC Name: 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
• SMILES: CC1CC(N(Cc2cc(C(C)(C)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)N1C(=O)OC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C34H42F4N6O4/c1-20-10-28(11-21(2)44(20)32(47)48-29-8-6-23(7-9-29)30(45)46)43(31-39-15-24(16-40-31)25-17-41-42(5)19-25)18-22-12-26(33(3,4)35)14-27(13-22)34(36,37)38/h12-17,19-21,23,28-29H,6-11,18H2,1-5H3,(H,45,46)
• InChIKey: VPXIJJCUFLUJLV-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 123814782) is 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC1CC(N(Cc2cc(C(C)(C)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)N1C(=O)OC1CCC(C(=O)O)CC1.

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

The InChIKey is VPXIJJCUFLUJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F4N6O4/c1-20-10-28(11-21(2)44(20)32(47)48-29-8-6-23(7-9-29)30(45)46)43(31-39-15-24(16-40-31)25-17-41-42(5)19-25)18-22-12-26(33(3,4)35)14-27(13-22)34(36,37)38/h12-17,19-21,23,28-29H,6-11,18H2,1-5H3,(H,45,46).

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

4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 674.74 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2-fluoropropan-2-yl)-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 123814782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).