tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

C23H28F3N5O4 — CID 166099100

IUPACtert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1C
InChIInChI=1S/C23H28F3N5O4/c1-13-19(17-9-8-15(23(24,25)26)11-18(17)34-14(2)32)29-30-20(27-13)28-16-7-6-10-31(12-16)21(33)35-22(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,27,28,30)/t16-/m1/s1
InChIKeyKBLSSMJYFYEHHN-MRXNPFEDSA-N
MW495.50 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 166099100) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID166099100
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Nametert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(=O)Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1C
InChIInChI=1S/C23H28F3N5O4/c1-13-19(17-9-8-15(23(24,25)26)11-18(17)34-14(2)32)29-30-20(27-13)28-16-7-6-10-31(12-16)21(33)35-22(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,27,28,30)/t16-/m1/s1
InChIKeyKBLSSMJYFYEHHN-MRXNPFEDSA-N
XLogP4.60
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099131
[2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 139536397
[5-(1-Methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
CID 139536675
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 139536679
[5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
CID 139536689
[2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
CID 139536825
[2-[3-[(2,2,6,6-Tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenyl] 2,2,2-trifluoroacetate
CID 139536854
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 139536964
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenyl] 2,2,2-trifluoroacetate
CID 139537170
[2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenyl] 2,2,2-trifluoroacetate
CID 139537459
[2-[3-[3-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenyl] 2,2,2-trifluoroacetate
CID 139537613
[2-[3-[3-(Tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-3-yl)phenyl] 2,2,2-trifluoroacetate
CID 155775584

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 166099100) is tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is CC(=O)Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1C.
What is the InChIKey of tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is KBLSSMJYFYEHHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-13-19(17-9-8-15(23(24,25)26)11-18(17)34-14(2)32)29-30-20(27-13)28-16-7-6-10-31(12-16)21(33)35-22(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,27,28,30)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 495.50 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166099100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).