tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide

C57H71ClF6N12O4 — CID 165044097

IUPACtert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(Cl)nn1.O=C(Nc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.O=C(Nc1ccc(C2CC2)cc1)N1CCNCC1
InChIInChI=1S/C19H20F3N5O.C14H19N3O.C10H12.C9H18N2O2.C5H2ClF3N2/c20-19(21,22)16-7-8-17(25-24-16)26-9-11-27(12-10-26)18(28)23-15-5-3-14(4-6-15)13-1-2-13;18-14(17-9-7-15-8-10-17)16-13-5-3-12(4-6-13)11-1-2-11;1-8-2-4-9(5-3-8)10-6-7-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-2-1-3(10-11-4)5(7,8)9/h3-8,13H,1-2,9-12H2,(H,23,28);3-6,11,15H,1-2,7-10H2,(H,16,18);2-5,10H,6-7H2,1H3;10H,4-7H2,1-3H3;1-2H
InChIKeyOPKZJHZOEHKKQG-UHFFFAOYSA-N
MW1137.72 g/mol
LogP11.58
Rot. Bonds6

About tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide

tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide (PubChem CID 165044097) has the molecular formula C57H71ClF6N12O4 and a molecular weight of 1137.72 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
PubChem CID165044097
Molecular FormulaC57H71ClF6N12O4
Molecular Weight1137.72 g/mol
Exact Mass1136.53
IUPAC Nametert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(Cl)nn1.O=C(Nc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.O=C(Nc1ccc(C2CC2)cc1)N1CCNCC1
InChIInChI=1S/C19H20F3N5O.C14H19N3O.C10H12.C9H18N2O2.C5H2ClF3N2/c20-19(21,22)16-7-8-17(25-24-16)26-9-11-27(12-10-26)18(28)23-15-5-3-14(4-6-15)13-1-2-13;18-14(17-9-7-15-8-10-17)16-13-5-3-12(4-6-13)11-1-2-11;1-8-2-4-9(5-3-8)10-6-7-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-2-1-3(10-11-4)5(7,8)9/h3-8,13H,1-2,9-12H2,(H,23,28);3-6,11,15H,1-2,7-10H2,(H,16,18);2-5,10H,6-7H2,1H3;10H,4-7H2,1-3H3;1-2H
InChIKeyOPKZJHZOEHKKQG-UHFFFAOYSA-N
XLogP11.58
TPSA173.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.72
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide?
The IUPAC name of tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide (CID 165044097) is tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide is CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C2CC2)cc1.FC(F)(F)c1ccc(Cl)nn1.O=C(Nc1ccc(C2CC2)cc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1.O=C(Nc1ccc(C2CC2)cc1)N1CCNCC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide?
The InChIKey is OPKZJHZOEHKKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O.C14H19N3O.C10H12.C9H18N2O2.C5H2ClF3N2/c20-19(21,22)16-7-8-17(25-24-16)26-9-11-27(12-10-26)18(28)23-15-5-3-14(4-6-15)13-1-2-13;18-14(17-9-7-15-8-10-17)16-13-5-3-12(4-6-13)11-1-2-11;1-8-2-4-9(5-3-8)10-6-7-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-2-1-3(10-11-4)5(7,8)9/h3-8,13H,1-2,9-12H2,(H,23,28);3-6,11,15H,1-2,7-10H2,(H,16,18);2-5,10H,6-7H2,1H3;10H,4-7H2,1-3H3;1-2H.
What are the key properties of tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide?
tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide has a molecular weight of 1137.72 g/mol, XLogP of 11.58, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;3-chloro-6-(trifluoromethyl)pyridazine;1-cyclopropyl-4-methylbenzene;N-(4-cyclopropylphenyl)piperazine-1-carboxamide;N-(4-cyclopropylphenyl)-4-[6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 165044097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).