5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole

C20H21F4N5 — CID 90646507

IUPAC5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
SMILESFc1ccc2[nH]cc(CCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C20H21F4N5/c21-15-3-4-17-16(12-15)14(13-26-17)2-1-7-28-8-10-29(11-9-28)19-25-6-5-18(27-19)20(22,23)24/h3-6,12-13,26H,1-2,7-11H2
InChIKeyMZBZVMLKIZAFMA-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.87
Rot. Bonds5

About 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole

5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole (PubChem CID 90646507) has the molecular formula C20H21F4N5 and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole.

Molecular Properties

Compound Name5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
PubChem CID90646507
Molecular FormulaC20H21F4N5
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
SMILESFc1ccc2[nH]cc(CCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C20H21F4N5/c21-15-3-4-17-16(12-15)14(13-26-17)2-1-7-28-8-10-29(11-9-28)19-25-6-5-18(27-19)20(22,23)24/h3-6,12-13,26H,1-2,7-11H2
InChIKeyMZBZVMLKIZAFMA-UHFFFAOYSA-N
XLogP3.87
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole?
The IUPAC name of 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole (CID 90646507) is 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole.
What is the SMILES notation for 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole?
The canonical SMILES for 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole is Fc1ccc2[nH]cc(CCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1.
What is the InChIKey of 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole?
The InChIKey is MZBZVMLKIZAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5/c21-15-3-4-17-16(12-15)14(13-26-17)2-1-7-28-8-10-29(11-9-28)19-25-6-5-18(27-19)20(22,23)24/h3-6,12-13,26H,1-2,7-11H2.
What are the key properties of 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole?
5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole has a molecular weight of 407.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 90646507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).