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

C21H26F3N5O3 — CID 175801079

IUPACtert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C21H26F3N5O3/c1-12-17(15-8-7-13(10-16(15)30)21(22,23)24)27-28-18(25-12)26-14-6-5-9-29(11-14)19(31)32-20(2,3)4/h7-8,10,14,30H,5-6,9,11H2,1-4H3,(H,25,26,28)
InChIKeyDNULHPCCHXHBQR-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.38
Rot. Bonds3

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

tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 175801079) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID175801079
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(NC2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C21H26F3N5O3/c1-12-17(15-8-7-13(10-16(15)30)21(22,23)24)27-28-18(25-12)26-14-6-5-9-29(11-14)19(31)32-20(2,3)4/h7-8,10,14,30H,5-6,9,11H2,1-4H3,(H,25,26,28)
InChIKeyDNULHPCCHXHBQR-UHFFFAOYSA-N
XLogP4.38
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 171787632
tert-butyl (3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-7,7-dimethyl-5H-thieno[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 177071088
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
2-[3-[(4-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763589
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl 3-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837772
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]methyl]piperidine-1-carboxylate
CID 169066830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 175801079) is tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is Cc1nc(NC2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is DNULHPCCHXHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-12-17(15-8-7-13(10-16(15)30)21(22,23)24)27-28-18(25-12)26-14-6-5-9-29(11-14)19(31)32-20(2,3)4/h7-8,10,14,30H,5-6,9,11H2,1-4H3,(H,25,26,28).
What are the key properties of tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175801079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).