1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate

C18H25F3N6O3 — CID 175531002

About 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate

1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate (PubChem CID 175531002) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate
• PubChem CID: 175531002
• Molecular Formula: C18H25F3N6O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.19
• IUPAC Name: 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate
• SMILES: CC(CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)OC(N)=O
• InChI: InChI=1S/C18H25F3N6O3/c1-12(30-16(22)29)10-25-3-2-13(11-25)15(28)26-4-6-27(7-5-26)17-23-8-14(9-24-17)18(19,20)21/h8-9,12-13H,2-7,10-11H2,1H3,(H2,22,29)
• InChIKey: MFUNYRDPSBINNR-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate?

The IUPAC name of 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate (CID 175531002) is 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate.

What is the SMILES notation for 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate?

The canonical SMILES for 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate is CC(CN1CCC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)OC(N)=O.

What is the InChIKey of 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate?

The InChIKey is MFUNYRDPSBINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O3/c1-12(30-16(22)29)10-25-3-2-13(11-25)15(28)26-4-6-27(7-5-26)17-23-8-14(9-24-17)18(19,20)21/h8-9,12-13H,2-7,10-11H2,1H3,(H2,22,29).

What are the key properties of 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate?

1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate has a molecular weight of 430.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate is sourced from PubChem (CID 175531002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).