tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C17H22F3N3O3 — CID 58563967

IUPACtert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-8-4-5-11(10-23)14(24)22-13-7-6-12(9-21-13)17(18,19)20/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22,24)
InChIKeyHJUKAELGLSZHAM-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 58563967) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID58563967
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-8-4-5-11(10-23)14(24)22-13-7-6-12(9-21-13)17(18,19)20/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22,24)
InChIKeyHJUKAELGLSZHAM-UHFFFAOYSA-N
XLogP3.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(4-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 41083455
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 58563967) is tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HJUKAELGLSZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(25)23-8-4-5-11(10-23)14(24)22-13-7-6-12(9-21-13)17(18,19)20/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58563967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).