tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C17H22F3N3O4 — CID 176632875

IUPACtert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C(F)(F)F)cn1
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(25)22-7-8-23(13(10-22)17(18,19)20)11-5-6-12(21-9-11)14(24)26-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyYGYKGSLQEJQBFG-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 176632875) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID176632875
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C(F)(F)F)cn1
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(25)22-7-8-23(13(10-22)17(18,19)20)11-5-6-12(21-9-11)14(24)26-4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyYGYKGSLQEJQBFG-UHFFFAOYSA-N
XLogP2.86
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Ethyl 5-aminopyridine-2-carboxylate
CID 13816714
Pyridine-2-carboxylic acid 2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl ester
CID 650384
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
2-tert-butyl 6-methyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2,6-dicarboxylate
CID 72207455
US11390631, Example 314
CID 126483034
3-(4-Morpholinyl)-2-pyridinecarboxylic acid ethyl ester
CID 126483068
5-{[(Tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
CID 28875521
Methyl 3-((tert-butoxycarbonyl)amino)picolinate
CID 49760370
5-(1-Piperidinyl)-2-pyridinecarboxylic acid
CID 68604712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 176632875) is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is YGYKGSLQEJQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-16(2,3)27-15(25)22-7-8-23(13(10-22)17(18,19)20)11-5-6-12(21-9-11)14(24)26-4/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 176632875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).