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

C18H25ClF3N3O2 — CID 97167291

IUPACtert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-7-5-6-12(11-25)10-24(4)15-14(19)8-13(9-23-15)18(20,21)22/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyUQTJKDJPCHDFHP-LBPRGKRZSA-N
MW407.86 g/mol
LogP4.84
Rot. Bonds3

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

tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167291) has the molecular formula C18H25ClF3N3O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167291
Molecular FormulaC18H25ClF3N3O2
Molecular Weight407.86 g/mol
Exact Mass407.16
IUPAC Nametert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-7-5-6-12(11-25)10-24(4)15-14(19)8-13(9-23-15)18(20,21)22/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyUQTJKDJPCHDFHP-LBPRGKRZSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl (2S)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167145
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate (CID 97167291) is tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UQTJKDJPCHDFHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25ClF3N3O2/c1-17(2,3)27-16(26)25-7-5-6-12(11-25)10-24(4)15-14(19)8-13(9-23-15)18(20,21)22/h8-9,12H,5-7,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 407.86 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).