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

C21H26F3N5O3 — CID 166099085

IUPACtert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2CCCN(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)/t14-/m1/s1
InChIKeyDNULHPCCHXHBQR-CQSZACIVSA-N
MW453.47 g/mol
LogP4.38
Rot. Bonds3

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

tert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 166099085) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID166099085
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Nametert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
SMILESCc1nc(N[C@@H]2CCCN(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)/t14-/m1/s1
InChIKeyDNULHPCCHXHBQR-CQSZACIVSA-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 (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099131
5-cyclopropyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973538
3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 171342624
2-[3-[1-(3-Hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763674
2-[3-[(3aS,7aR)-6-ethyl-3a,7a-dimethyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 178295527
2-[3-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 178311168
2-[3-[(3aS,7aR)-3a,6,7a-trimethyl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 178315328
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)phenol;2,2,2-trifluoroacetic acid
CID 139536677
6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 139536836
2-[3-[(2,2,6,6-Tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1,2,4-triazin-6-yl)phenol;2,2,2-trifluoroacetic acid
CID 139536853
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)phenol;2,2,2-trifluoroacetic acid
CID 139537457
(Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride
CID 153348847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-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 (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate (CID 166099085) is tert-butyl (3R)-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 (3R)-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 (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is Cc1nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is DNULHPCCHXHBQR-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-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 (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166099085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).