tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate

C18H25ClF3N3O2 — CID 97167145

IUPACtert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-8-6-5-7-13(25)11-24(4)15-14(19)9-12(10-23-15)18(20,21)22/h9-10,13H,5-8,11H2,1-4H3/t13-/m0/s1
InChIKeyKAMCYQLLZVYHDG-ZDUSSCGKSA-N
MW407.86 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167145) has the molecular formula C18H25ClF3N3O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167145
Molecular FormulaC18H25ClF3N3O2
Molecular Weight407.86 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-8-6-5-7-13(25)11-24(4)15-14(19)9-12(10-23-15)18(20,21)22/h9-10,13H,5-8,11H2,1-4H3/t13-/m0/s1
InChIKeyKAMCYQLLZVYHDG-ZDUSSCGKSA-N
XLogP4.98
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291
tert-butyl (2S)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 97173311
tert-butyl (2R)-2-[[(6-chloropyridazin-3-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167124
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl (2S)-2-[[1,2-benzothiazol-3-yl(methyl)amino]methyl]piperidine-1-carboxylate
CID 97167203
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
tert-butyl 2-[[methyl(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647694
tert-butyl (2S)-2-[[(6-chloropyridazin-3-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 97167241
tert-butyl (2S)-2-[[methyl-(6-methylpyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
CID 97167122
3-chloro-N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 133281244
tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate (CID 97167145) is tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is KAMCYQLLZVYHDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-8-6-5-7-13(25)11-24(4)15-14(19)9-12(10-23-15)18(20,21)22/h9-10,13H,5-8,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).