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

C17H21ClF4N2O2 — CID 178042373

IUPACtert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CF)(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C17H21ClF4N2O2/c1-15(2,3)26-14(25)24-6-4-16(10-19,5-7-24)12-8-11(17(20,21)22)9-13(18)23-12/h8-9H,4-7,10H2,1-3H3
InChIKeyXUXLCLAEPSXPIL-UHFFFAOYSA-N
MW396.81 g/mol
LogP4.99
Rot. Bonds2

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

tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate (PubChem CID 178042373) has the molecular formula C17H21ClF4N2O2 and a molecular weight of 396.81 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
PubChem CID178042373
Molecular FormulaC17H21ClF4N2O2
Molecular Weight396.81 g/mol
Exact Mass396.12
IUPAC Nametert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CF)(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C17H21ClF4N2O2/c1-15(2,3)26-14(25)24-6-4-16(10-19,5-7-24)12-8-11(17(20,21)22)9-13(18)23-12/h8-9H,4-7,10H2,1-3H3
InChIKeyXUXLCLAEPSXPIL-UHFFFAOYSA-N
XLogP4.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 91320906
tert-butyl 2-(6-chloro-2-methylpyrimidin-4-yl)-5,5-difluoro-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166713384
tert-butyl 4-carbamoyl-4-(6-chloropyrazin-2-yl)piperidine-1-carboxylate
CID 167995710
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
1-O-tert-butyl 4-O-ethyl 4-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]piperidine-1,4-dicarboxylate
CID 86633665
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate (CID 178042373) is tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CF)(c2cc(C(F)(F)F)cc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate?
The InChIKey is XUXLCLAEPSXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF4N2O2/c1-15(2,3)26-14(25)24-6-4-16(10-19,5-7-24)12-8-11(17(20,21)22)9-13(18)23-12/h8-9H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate has a molecular weight of 396.81 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 178042373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).