tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate

C15H20ClF3N4O2 — CID 171545310

IUPACtert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1
InChIInChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)20-11-7-10(15(17,18)19)12(16)22-21-11/h7,9H,4-6,8H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyRHYHUJXTLSWBPF-SECBINFHSA-N
MW380.80 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 171545310) has the molecular formula C15H20ClF3N4O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID171545310
Molecular FormulaC15H20ClF3N4O2
Molecular Weight380.80 g/mol
Exact Mass380.12
IUPAC Nametert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1
InChIInChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)20-11-7-10(15(17,18)19)12(16)22-21-11/h7,9H,4-6,8H2,1-3H3,(H,20,21)/t9-/m1/s1
InChIKeyRHYHUJXTLSWBPF-SECBINFHSA-N
XLogP3.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 21925370
tert-butyl N-[(3R,4R)-1-(6-aminopyridazin-3-yl)-3-fluoropiperidin-4-yl]-N-methylcarbamate
CID 124116724
tert-butyl N-[(3R,4R)-1-(6-aminopyridazin-3-yl)-3-fluoropiperidin-4-yl]carbamate
CID 124116725
tert-butyl N-[(3S,4R)-1-(6-aminopyridazin-3-yl)-3-fluoropiperidin-4-yl]-N-methylcarbamate
CID 124116731
tert-butyl N-[(3S,4R)-1-(6-aminopyridazin-3-yl)-3-fluoropiperidin-4-yl]carbamate
CID 124116735
Tert-butyl 4-(6-aminopyridazin-3-yl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 140876607
Tert-butyl 4-(6-aminopyridazin-3-yl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 140876609
tert-butyl (3R)-3-[(6-chloropyridazin-3-yl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 141758411
N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide
CID 154642689
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676755
tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676815
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 154676946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate (CID 171545310) is tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(C(F)(F)F)c(Cl)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is RHYHUJXTLSWBPF-SECBINFHSA-N. The full InChI is InChI=1S/C15H20ClF3N4O2/c1-14(2,3)25-13(24)23-6-4-5-9(8-23)20-11-7-10(15(17,18)19)12(16)22-21-11/h7,9H,4-6,8H2,1-3H3,(H,20,21)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 380.80 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171545310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).