3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C20H22F3N5O — CID 175914475

About 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 175914475) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 175914475
• Molecular Formula: C20H22F3N5O
• Molecular Weight: 405.42 g/mol
• Exact Mass: 405.18
• IUPAC Name: 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CC[C@@H]1Cc2ccccc2N1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C20H22F3N5O/c21-20(22,23)15-12-24-19(25-13-15)28-9-7-27(8-10-28)18(29)6-5-16-11-14-3-1-2-4-17(14)26-16/h1-4,12-13,16,26H,5-11H2/t16-/m1/s1
• InChIKey: XGIUHCFMNUYLMZ-MRXNPFEDSA-N
• XLogP: 2.96
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.42
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 175914475) is 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is O=C(CC[C@@H]1Cc2ccccc2N1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is XGIUHCFMNUYLMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22F3N5O/c21-20(22,23)15-12-24-19(25-13-15)28-9-7-27(8-10-28)18(29)6-5-16-11-14-3-1-2-4-17(14)26-16/h1-4,12-13,16,26H,5-11H2/t16-/m1/s1.

What are the key properties of 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 405.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2,3-dihydro-1H-indol-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 175914475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).