tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate

C23H26F3N5O2 — CID 170162414

IUPACtert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESC#CC[C@H]1CN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3N5O2/c1-5-6-18-15-30(13-14-31(18)21(32)33-22(2,3)4)20-19(27-11-12-28-20)29-17-9-7-16(8-10-17)23(24,25)26/h1,7-12,18H,6,13-15H2,2-4H3,(H,27,29)/t18-/m0/s1
InChIKeyPPCWWSXXXREWEL-SFHVURJKSA-N
MW461.49 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 170162414) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID170162414
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Nametert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESC#CC[C@H]1CN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3N5O2/c1-5-6-18-15-30(13-14-31(18)21(32)33-22(2,3)4)20-19(27-11-12-28-20)29-17-9-7-16(8-10-17)23(24,25)26/h1,7-12,18H,6,13-15H2,2-4H3,(H,27,29)/t18-/m0/s1
InChIKeyPPCWWSXXXREWEL-SFHVURJKSA-N
XLogP4.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162849
1-[(2R)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 172634926
3-[(2S)-2-(hydroxymethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazin-1-yl]prop-2-enal
CID 174106578
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-2-carboxamide
CID 170163113
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 2-butyl-4-[4-ethynyl-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 157164217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate (CID 170162414) is tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate is C#CC[C@H]1CN(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is PPCWWSXXXREWEL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-5-6-18-15-30(13-14-31(18)21(32)33-22(2,3)4)20-19(27-11-12-28-20)29-17-9-7-16(8-10-17)23(24,25)26/h1,7-12,18H,6,13-15H2,2-4H3,(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170162414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).