tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C28H29ClF3N3O6S — CID 131728859

IUPACtert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O4S.C2HF3O2/c1-26(2,3)34-25(32)29-13-14-30(18(16-29)17-33-19-7-6-12-28-15-19)24(31)23-11-10-22(35-23)20-8-4-5-9-21(20)27;3-2(4,5)1(6)7/h4-12,15,18H,13-14,16-17H2,1-3H3;(H,6,7)
InChIKeyBAGLDAHQXYICMI-UHFFFAOYSA-N
MW628.07 g/mol
LogP6.24
Rot. Bonds5

About tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 131728859) has the molecular formula C28H29ClF3N3O6S and a molecular weight of 628.07 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID131728859
Molecular FormulaC28H29ClF3N3O6S
Molecular Weight628.07 g/mol
Exact Mass627.14
IUPAC Nametert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN3O4S.C2HF3O2/c1-26(2,3)34-25(32)29-13-14-30(18(16-29)17-33-19-7-6-12-28-15-19)24(31)23-11-10-22(35-23)20-8-4-5-9-21(20)27;3-2(4,5)1(6)7/h4-12,15,18H,13-14,16-17H2,1-3H3;(H,6,7)
InChIKeyBAGLDAHQXYICMI-UHFFFAOYSA-N
XLogP6.24
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.07
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone
CID 68843517
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728865
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 59671614
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796476
4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
CID 87597495
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
(2R)-1-(2-chloropyridine-3-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86331737

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 131728859) is tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BAGLDAHQXYICMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S.C2HF3O2/c1-26(2,3)34-25(32)29-13-14-30(18(16-29)17-33-19-7-6-12-28-15-19)24(31)23-11-10-22(35-23)20-8-4-5-9-21(20)27;3-2(4,5)1(6)7/h4-12,15,18H,13-14,16-17H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 628.07 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).