tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

C24H32ClF3N6O3 — CID 155376183

About tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155376183) has the molecular formula C24H32ClF3N6O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155376183
• Molecular Formula: C24H32ClF3N6O3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.22
• IUPAC Name: tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(N3CCOC[C@H]3C)nc(Cl)n2)c(C(F)(F)F)nn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H32ClF3N6O3/c1-14-13-36-11-10-33(14)18-12-17(29-21(25)30-18)19-15(2)34(31-20(19)24(26,27)28)16-6-8-32(9-7-16)22(35)37-23(3,4)5/h12,14,16H,6-11,13H2,1-5H3/t14-/m1/s1
• InChIKey: WFLGCRJQVZZXEW-CQSZACIVSA-N
• XLogP: 5.12
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 155376183) is tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(N3CCOC[C@H]3C)nc(Cl)n2)c(C(F)(F)F)nn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WFLGCRJQVZZXEW-CQSZACIVSA-N. The full InChI is InChI=1S/C24H32ClF3N6O3/c1-14-13-36-11-10-33(14)18-12-17(29-21(25)30-18)19-15(2)34(31-20(19)24(26,27)28)16-6-8-32(9-7-16)22(35)37-23(3,4)5/h12,14,16H,6-11,13H2,1-5H3/t14-/m1/s1.

What are the key properties of tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 545.01 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155376183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).