tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C31H36F3N5O4 — CID 71209105

About tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 71209105) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 71209105
• Molecular Formula: C31H36F3N5O4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: COC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-16-6-8-22(19-39)20-9-11-23(12-10-20)37-28-36-18-24(31(32,33)34)26(38-28)14-13-25-21(7-5-15-35-25)17-27(40)42-4/h5,7,9-12,15,18,22H,6,8,13-14,16-17,19H2,1-4H3,(H,36,37,38)
• InChIKey: QRYKAJHLGQYERL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 71209105) is tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1cccnc1CCc1nc(Nc2ccc(C3CCCN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is QRYKAJHLGQYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4/c1-30(2,3)43-29(41)39-16-6-8-22(19-39)20-9-11-23(12-10-20)37-28-36-18-24(31(32,33)34)26(38-28)14-13-25-21(7-5-15-35-25)17-27(40)42-4/h5,7,9-12,15,18,22H,6,8,13-14,16-17,19H2,1-4H3,(H,36,37,38).

What are the key properties of tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[2-[3-(2-methoxy-2-oxoethyl)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).