1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

C19H20F3N5O2 — CID 172634926

IUPAC1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CO
InChIInChI=1S/C19H20F3N5O2/c1-2-16(29)27-10-9-26(11-15(27)12-28)18-17(23-7-8-24-18)25-14-5-3-13(4-6-14)19(20,21)22/h2-8,15,28H,1,9-12H2,(H,23,25)/t15-/m1/s1
InChIKeyMMNBFNGSVNIKEF-OAHLLOKOSA-N
MW407.40 g/mol
LogP2.43
Rot. Bonds5

About 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172634926) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172634926
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CO
InChIInChI=1S/C19H20F3N5O2/c1-2-16(29)27-10-9-26(11-15(27)12-28)18-17(23-7-8-24-18)25-14-5-3-13(4-6-14)19(20,21)22/h2-8,15,28H,1,9-12H2,(H,23,25)/t15-/m1/s1
InChIKeyMMNBFNGSVNIKEF-OAHLLOKOSA-N
XLogP2.43
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
CID 174106578
tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162849
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-2-carboxylic acid
CID 170161346
4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-2-carboxamide
CID 170163113
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-[3-pyridin-4-yl-2-[4-(trifluoromethyl)anilino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 170327347
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
2-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]pyrazine
CID 169204862

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 172634926) is 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MMNBFNGSVNIKEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-2-16(29)27-10-9-26(11-15(27)12-28)18-17(23-7-8-24-18)25-14-5-3-13(4-6-14)19(20,21)22/h2-8,15,28H,1,9-12H2,(H,23,25)/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 407.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172634926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).