(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C19H21F3N4O — CID 99754097

IUPAC(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccccc1
InChIInChI=1S/C19H21F3N4O/c1-2-15(14-6-4-3-5-7-14)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13-24-17/h3-7,12-13,15H,2,8-11H2,1H3/t15-/m0/s1
InChIKeyWOOBPAFCOVEGPW-HNNXBMFYSA-N
MW378.40 g/mol
LogP3.34
Rot. Bonds4

About (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 99754097) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID99754097
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccccc1
InChIInChI=1S/C19H21F3N4O/c1-2-15(14-6-4-3-5-7-14)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13-24-17/h3-7,12-13,15H,2,8-11H2,1H3/t15-/m0/s1
InChIKeyWOOBPAFCOVEGPW-HNNXBMFYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058
(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 129171682
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
3-(benzenesulfonyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91631506
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
2-(1H-indol-3-ylsulfanyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91817827
6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 71094905
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
2-phenyl-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121145863
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 99754097) is (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is CC[C@H](C(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is WOOBPAFCOVEGPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-2-15(14-6-4-3-5-7-14)18(27)26-10-8-25(9-11-26)17-12-16(19(20,21)22)23-13-24-17/h3-7,12-13,15H,2,8-11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
(2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 378.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 99754097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).