1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one

C17H20F3N3O2 — CID 172890042

IUPAC1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cncc(C(F)(F)F)c2)[C@@H](C)C1
InChIInChI=1S/C17H20F3N3O2/c1-3-15(24)22-6-7-23(12(2)11-22)16(25)5-4-13-8-14(10-21-9-13)17(18,19)20/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m0/s1
InChIKeyNWEBJTUTLLWBHZ-LBPRGKRZSA-N
MW355.36 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 172890042) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID172890042
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESC=CC(=O)N1CCN(C(=O)CCc2cncc(C(F)(F)F)c2)[C@@H](C)C1
InChIInChI=1S/C17H20F3N3O2/c1-3-15(24)22-6-7-23(12(2)11-22)16(25)5-4-13-8-14(10-21-9-13)17(18,19)20/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m0/s1
InChIKeyNWEBJTUTLLWBHZ-LBPRGKRZSA-N
XLogP2.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
3-(2-methoxyphenyl)-1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]propan-1-one
CID 172890049
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
1-[(2R)-4-(2,6-dimethoxypyridine-4-carbonyl)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 172889356
4-phenyl-3-[3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]-1,3-oxazolidin-2-one
CID 144785898
1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one
CID 167172770
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
1-[(3S)-3-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167563166
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
1-[9-methyl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172894
(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 172890042) is 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one is C=CC(=O)N1CCN(C(=O)CCc2cncc(C(F)(F)F)c2)[C@@H](C)C1.
What is the InChIKey of 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is NWEBJTUTLLWBHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-3-15(24)22-6-7-23(12(2)11-22)16(25)5-4-13-8-14(10-21-9-13)17(18,19)20/h3,8-10,12H,1,4-7,11H2,2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one?
1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 172890042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).