tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate

C16H21ClF3N3O2 — CID 87246935

IUPACtert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)23-6-4-9(5-7-23)12-11(21)8-10(13(17)22-12)16(18,19)20/h8-9H,4-7,21H2,1-3H3
InChIKeyWPPQWHSMSRPCKJ-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.45
Rot. Bonds1

About tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 87246935) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
PubChem CID87246935
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Nametert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)23-6-4-9(5-7-23)12-11(21)8-10(13(17)22-12)16(18,19)20/h8-9H,4-7,21H2,1-3H3
InChIKeyWPPQWHSMSRPCKJ-UHFFFAOYSA-N
XLogP4.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752
4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
CID 154170609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate (CID 87246935) is tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is WPPQWHSMSRPCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)23-6-4-9(5-7-23)12-11(21)8-10(13(17)22-12)16(18,19)20/h8-9H,4-7,21H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 379.81 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 87246935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).