tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate

C21H25F3N4O2 — CID 170172496

IUPACtert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-12-8-14(9-13-28)17-18(26-11-10-25-17)27-16-6-4-15(5-7-16)21(22,23)24/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,27)
InChIKeyAYESCHUYQIOQMN-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 170172496) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID170172496
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Nametert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-12-8-14(9-13-28)17-18(26-11-10-25-17)27-16-6-4-15(5-7-16)21(22,23)24/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,27)
InChIKeyAYESCHUYQIOQMN-UHFFFAOYSA-N
XLogP5.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
CID 58817530
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CID 58547634
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl 2-(2-hydroxyethyl)-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162849
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
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CID 169259324
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 4-[3-(2-hydroxyethylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 138487958
tert-butyl 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
CID 59374012
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate (CID 170172496) is tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nccnc2Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is AYESCHUYQIOQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-20(2,3)30-19(29)28-12-8-14(9-13-28)17-18(26-11-10-25-17)27-16-6-4-15(5-7-16)21(22,23)24/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170172496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).