[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate

C23H34F3N5O3 — CID 90865479

About [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate

[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 90865479) has the molecular formula C23H34F3N5O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
• PubChem CID: 90865479
• Molecular Formula: C23H34F3N5O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.26
• IUPAC Name: [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate
• SMILES: CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](OC(=O)NC(C)(C)C)C1
• InChI: InChI=1S/C23H34F3N5O3/c1-15(2)22(7-6-16(13-22)34-20(33)29-21(3,4)5)19(32)31-10-8-30(9-11-31)18-12-17(23(24,25)26)27-14-28-18/h12,14-16H,6-11,13H2,1-5H3,(H,29,33)/t16-,22+/m1/s1
• InChIKey: MNDLPWQLZIMXKZ-ZHRRBRCNSA-N
• XLogP: 3.86
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?

The IUPAC name of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate (CID 90865479) is [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate.

What is the SMILES notation for [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?

The canonical SMILES for [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC[C@@H](OC(=O)NC(C)(C)C)C1.

What is the InChIKey of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?

The InChIKey is MNDLPWQLZIMXKZ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H34F3N5O3/c1-15(2)22(7-6-16(13-22)34-20(33)29-21(3,4)5)19(32)31-10-8-30(9-11-31)18-12-17(23(24,25)26)27-14-28-18/h12,14-16H,6-11,13H2,1-5H3,(H,29,33)/t16-,22+/m1/s1.

What are the key properties of [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate?

[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 485.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl] N-tert-butylcarbamate is sourced from PubChem (CID 90865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).