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

C27H36F3N5O3 — CID 171838033

IUPACtert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N[C@@H]2CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C27H36F3N5O3/c1-17-14-23(32-33-24(17)21-8-7-18(15-22(21)36)27(28,29)30)31-19-6-5-11-35(16-19)20-9-12-34(13-10-20)25(37)38-26(2,3)4/h7-8,14-15,19-20,36H,5-6,9-13,16H2,1-4H3,(H,31,32)/t19-/m1/s1
InChIKeyLWMSXAGWNGAHFF-LJQANCHMSA-N
MW535.61 g/mol
LogP5.45
Rot. Bonds4

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

tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 171838033) has the molecular formula C27H36F3N5O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID171838033
Molecular FormulaC27H36F3N5O3
Molecular Weight535.61 g/mol
Exact Mass535.28
IUPAC Nametert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCc1cc(N[C@@H]2CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C27H36F3N5O3/c1-17-14-23(32-33-24(17)21-8-7-18(15-22(21)36)27(28,29)30)31-19-6-5-11-35(16-19)20-9-12-34(13-10-20)25(37)38-26(2,3)4/h7-8,14-15,19-20,36H,5-6,9-13,16H2,1-4H3,(H,31,32)/t19-/m1/s1
InChIKeyLWMSXAGWNGAHFF-LJQANCHMSA-N
XLogP5.45
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]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

tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
CID 171837833
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-[(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 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
tert-butyl (2S,5R)-2-carbamoyl-5-[[6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-1-carboxylate
CID 178140958
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate (CID 171838033) is tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate is Cc1cc(N[C@@H]2CCCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is LWMSXAGWNGAHFF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36F3N5O3/c1-17-14-23(32-33-24(17)21-8-7-18(15-22(21)36)27(28,29)30)31-19-6-5-11-35(16-19)20-9-12-34(13-10-20)25(37)38-26(2,3)4/h7-8,14-15,19-20,36H,5-6,9-13,16H2,1-4H3,(H,31,32)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171838033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).