(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C25H34FN5O — CID 97237980

IUPAC(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)c1nccc(C2CCN(C(=O)[C@H](C)N3CCN(c4ccc(F)cc4)CC3)CC2)n1
InChIInChI=1S/C25H34FN5O/c1-18(2)24-27-11-8-23(28-24)20-9-12-31(13-10-20)25(32)19(3)29-14-16-30(17-15-29)22-6-4-21(26)5-7-22/h4-8,11,18-20H,9-10,12-17H2,1-3H3/t19-/m0/s1
InChIKeyDGUZIBWMPALZAB-IBGZPJMESA-N
MW439.58 g/mol
LogP3.66
Rot. Bonds5

About (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 97237980) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID97237980
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)c1nccc(C2CCN(C(=O)[C@H](C)N3CCN(c4ccc(F)cc4)CC3)CC2)n1
InChIInChI=1S/C25H34FN5O/c1-18(2)24-27-11-8-23(28-24)20-9-12-31(13-10-20)25(32)19(3)29-14-16-30(17-15-29)22-6-4-21(26)5-7-22/h4-8,11,18-20H,9-10,12-17H2,1-3H3/t19-/m0/s1
InChIKeyDGUZIBWMPALZAB-IBGZPJMESA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 97237980) is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is CC(C)c1nccc(C2CCN(C(=O)[C@H](C)N3CCN(c4ccc(F)cc4)CC3)CC2)n1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DGUZIBWMPALZAB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34FN5O/c1-18(2)24-27-11-8-23(28-24)20-9-12-31(13-10-20)25(32)19(3)29-14-16-30(17-15-29)22-6-4-21(26)5-7-22/h4-8,11,18-20H,9-10,12-17H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 439.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-(2-propan-2-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97237980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).