tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

C20H30F3N5O4 — CID 150047817

About tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate

tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (PubChem CID 150047817) has the molecular formula C20H30F3N5O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
• PubChem CID: 150047817
• Molecular Formula: C20H30F3N5O4
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.22
• IUPAC Name: tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
• SMILES: C[C@H](O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H30F3N5O4/c1-14(29)13-28(18(31)32-19(2,3)4)6-5-16(30)26-7-9-27(10-8-26)17-24-11-15(12-25-17)20(21,22)23/h11-12,14,29H,5-10,13H2,1-4H3/t14-/m0/s1
• InChIKey: DKQQJYZKFZLXIZ-AWEZNQCLSA-N
• XLogP: 2.15
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate (CID 150047817) is tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is C[C@H](O)CN(CCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?

The InChIKey is DKQQJYZKFZLXIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30F3N5O4/c1-14(29)13-28(18(31)32-19(2,3)4)6-5-16(30)26-7-9-27(10-8-26)17-24-11-15(12-25-17)20(21,22)23/h11-12,14,29H,5-10,13H2,1-4H3/t14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate?

tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 150047817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).