(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate

C21H22F4N6O2 — CID 121415311

IUPAC(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3nccn4c(C(F)(F)F)nnc34)[C@H](F)C2)cc1
InChIInChI=1S/C21H22F4N6O2/c1-13-2-4-14(5-3-13)12-33-20(32)30-8-6-15(16(22)11-30)10-27-17-18-28-29-19(21(23,24)25)31(18)9-7-26-17/h2-5,7,9,15-16H,6,8,10-12H2,1H3,(H,26,27)/t15-,16-/m1/s1
InChIKeyZDIJETYUQCQJJD-HZPDHXFCSA-N
MW466.44 g/mol
LogP3.86
Rot. Bonds5

About (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 121415311) has the molecular formula C21H22F4N6O2 and a molecular weight of 466.44 g/mol. Its IUPAC name is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID121415311
Molecular FormulaC21H22F4N6O2
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CNc3nccn4c(C(F)(F)F)nnc34)[C@H](F)C2)cc1
InChIInChI=1S/C21H22F4N6O2/c1-13-2-4-14(5-3-13)12-33-20(32)30-8-6-15(16(22)11-30)10-27-17-18-28-29-19(21(23,24)25)31(18)9-7-26-17/h2-5,7,9,15-16H,6,8,10-12H2,1H3,(H,26,27)/t15-,16-/m1/s1
InChIKeyZDIJETYUQCQJJD-HZPDHXFCSA-N
XLogP3.86
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 121415380
(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 121415318
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 76581180
(4-methylphenyl)methyl (3S,4R)-4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 131727639
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59705396
(4-cyclopropylphenyl)methyl (3S,4R)-3-fluoro-4-[[(3-imino-4-methanimidoylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 145106899
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554649
(4-methylphenyl)methyl 3,3-difluoro-4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134554650
(4-ethenylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 163928752
(4-methylphenyl)methyl 3,3-difluoro-4-[[(7-iodosulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 145200383
1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 71069182
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate (CID 121415311) is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3nccn4c(C(F)(F)F)nnc34)[C@H](F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ZDIJETYUQCQJJD-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22F4N6O2/c1-13-2-4-14(5-3-13)12-33-20(32)30-8-6-15(16(22)11-30)10-27-17-18-28-29-19(21(23,24)25)31(18)9-7-26-17/h2-5,7,9,15-16H,6,8,10-12H2,1H3,(H,26,27)/t15-,16-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 466.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121415311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).