3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal

C19H20F3N5O2 — CID 174106578

IUPAC3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
SMILESO=CC=CN1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@H]1CO
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-4-15(5-3-14)25-17-18(24-7-6-23-17)27-10-9-26(8-1-11-28)16(12-27)13-29/h1-8,11,16,29H,9-10,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyVLHQIJDPJKAQQF-INIZCTEOSA-N
MW407.40 g/mol
LogP2.43
Rot. Bonds6

About 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal

3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal (PubChem CID 174106578) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
PubChem CID174106578
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
SMILESO=CC=CN1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@H]1CO
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-4-15(5-3-14)25-17-18(24-7-6-23-17)27-10-9-26(8-1-11-28)16(12-27)13-29/h1-8,11,16,29H,9-10,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyVLHQIJDPJKAQQF-INIZCTEOSA-N
XLogP2.43
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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 ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634926
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
3-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazin-2-yl]piperidin-1-yl]prop-2-enal
CID 174106919
[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 87872914
1-[4-[3-[4-(fluoromethoxy)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 170161620
7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 11328394
2-[4-[5-nitro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492715
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal (CID 174106578) is 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal is O=CC=CN1CCN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)C[C@H]1CO.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal?
The InChIKey is VLHQIJDPJKAQQF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)14-2-4-15(5-3-14)25-17-18(24-7-6-23-17)27-10-9-26(8-1-11-28)16(12-27)13-29/h1-8,11,16,29H,9-10,12-13H2,(H,23,25)/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal?
3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal has a molecular weight of 407.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 174106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).