4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane

C73H86BBrF6N12O4 — CID 161214495

IUPAC4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
SMILESC.CC1(C)OB(c2cc3c(N4CCN(C(=O)C5CC5)CC4)ccnn3c2)OC1(C)C.FC(F)(F)C1CN(Cc2ccccc2)CCN1c1ccc(Br)cc1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCN(Cc6ccccc6)CC5C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C33H35F3N6O.C21H29BN4O3.C18H18BrF3N2.CH4/c34-33(35,36)31-23-38(21-24-4-2-1-3-5-24)14-19-41(31)28-10-8-25(9-11-28)27-20-30-29(12-13-37-42(30)22-27)39-15-17-40(18-16-39)32(43)26-6-7-26;1-20(2)21(3,4)29-22(28-20)16-13-18-17(7-8-23-26(18)14-16)24-9-11-25(12-10-24)19(27)15-5-6-15;19-15-6-8-16(9-7-15)24-11-10-23(13-17(24)18(20,21)22)12-14-4-2-1-3-5-14;/h1-5,8-13,20,22,26,31H,6-7,14-19,21,23H2;7-8,13-15H,5-6,9-12H2,1-4H3;1-9,17H,10-13H2;1H4
InChIKeyUWRDZXAQJYGZHW-UHFFFAOYSA-N
MW1400.27 g/mol
LogP12.34
Rot. Bonds12

About 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane

4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane (PubChem CID 161214495) has the molecular formula C73H86BBrF6N12O4 and a molecular weight of 1400.27 g/mol. Its IUPAC name is 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane.

Molecular Properties

Compound Name4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
PubChem CID161214495
Molecular FormulaC73H86BBrF6N12O4
Molecular Weight1400.27 g/mol
Exact Mass1398.61
IUPAC Name4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane
SMILESC.CC1(C)OB(c2cc3c(N4CCN(C(=O)C5CC5)CC4)ccnn3c2)OC1(C)C.FC(F)(F)C1CN(Cc2ccccc2)CCN1c1ccc(Br)cc1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCN(Cc6ccccc6)CC5C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C33H35F3N6O.C21H29BN4O3.C18H18BrF3N2.CH4/c34-33(35,36)31-23-38(21-24-4-2-1-3-5-24)14-19-41(31)28-10-8-25(9-11-28)27-20-30-29(12-13-37-42(30)22-27)39-15-17-40(18-16-39)32(43)26-6-7-26;1-20(2)21(3,4)29-22(28-20)16-13-18-17(7-8-23-26(18)14-16)24-9-11-25(12-10-24)19(27)15-5-6-15;19-15-6-8-16(9-7-15)24-11-10-23(13-17(24)18(20,21)22)12-14-4-2-1-3-5-14;/h1-5,8-13,20,22,26,31H,6-7,14-19,21,23H2;7-8,13-15H,5-6,9-12H2,1-4H3;1-9,17H,10-13H2;1H4
InChIKeyUWRDZXAQJYGZHW-UHFFFAOYSA-N
XLogP12.34
TPSA113.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.27
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane with MolForge

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Related Compounds

2-bromo-5-(4-propan-2-ylpiperazin-1-yl)pyrazine;tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 159492852
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 124791223
N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
CID 68790367
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124792119
[(3R)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2-ethylphenyl)piperazin-1-yl]methanone
CID 124835639
[1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124818740
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 124835406
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
[(3S)-1-[[1-(4-bromophenyl)benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 124818490
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The IUPAC name of 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane (CID 161214495) is 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane.
What is the SMILES notation for 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The canonical SMILES for 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane is C.CC1(C)OB(c2cc3c(N4CCN(C(=O)C5CC5)CC4)ccnn3c2)OC1(C)C.FC(F)(F)C1CN(Cc2ccccc2)CCN1c1ccc(Br)cc1.O=C(C1CC1)N1CCN(c2ccnn3cc(-c4ccc(N5CCN(Cc6ccccc6)CC5C(F)(F)F)cc4)cc23)CC1.
What is the InChIKey of 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
The InChIKey is UWRDZXAQJYGZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O.C21H29BN4O3.C18H18BrF3N2.CH4/c34-33(35,36)31-23-38(21-24-4-2-1-3-5-24)14-19-41(31)28-10-8-25(9-11-28)27-20-30-29(12-13-37-42(30)22-27)39-15-17-40(18-16-39)32(43)26-6-7-26;1-20(2)21(3,4)29-22(28-20)16-13-18-17(7-8-23-26(18)14-16)24-9-11-25(12-10-24)19(27)15-5-6-15;19-15-6-8-16(9-7-15)24-11-10-23(13-17(24)18(20,21)22)12-14-4-2-1-3-5-14;/h1-5,8-13,20,22,26,31H,6-7,14-19,21,23H2;7-8,13-15H,5-6,9-12H2,1-4H3;1-9,17H,10-13H2;1H4.
What are the key properties of 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane?
4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane has a molecular weight of 1400.27 g/mol, XLogP of 12.34, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-bromophenyl)-2-(trifluoromethyl)piperazine;[4-[6-[4-[4-benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone;cyclopropyl-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone;methane is sourced from PubChem (CID 161214495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).