1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

C98H119BBrClF2N7O8PPd — CID 159015718

IUPAC1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.COc1c(F)cccc1CC1CCN(c2ccc(-c3cn[nH]c3)cc2)C1=O.COc1c(F)cccc1CC1CCN(c2ccc(Br)cc2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C21H20FN3O2.C18H17BrFNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-27-20-15(3-2-4-19(20)22)11-16-9-10-25(21(16)26)18-7-5-14(6-8-18)17-12-23-24-13-17;1-23-17-12(3-2-4-16(17)20)11-13-9-10-21(18(13)22)15-7-5-14(19)6-8-15;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;2-8,12-13,16H,9-11H2,1H3,(H,23,24);2-8,13H,9-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyKVEAJGUGOGUZFH-UHFFFAOYSA-M
MW1824.63 g/mol
LogP23.90
Rot. Bonds18

About 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline

1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (PubChem CID 159015718) has the molecular formula C98H119BBrClF2N7O8PPd and a molecular weight of 1824.63 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
PubChem CID159015718
Molecular FormulaC98H119BBrClF2N7O8PPd
Molecular Weight1824.63 g/mol
Exact Mass1821.68
IUPAC Name1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.COc1c(F)cccc1CC1CCN(c2ccc(-c3cn[nH]c3)cc2)C1=O.COc1c(F)cccc1CC1CCN(c2ccc(Br)cc2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1
InChIInChI=1S/C33H49P.C21H20FN3O2.C18H17BrFNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-27-20-15(3-2-4-19(20)22)11-16-9-10-25(21(16)26)18-7-5-14(6-8-18)17-12-23-24-13-17;1-23-17-12(3-2-4-16(17)20)11-13-9-10-21(18(13)22)15-7-5-14(19)6-8-15;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;2-8,12-13,16H,9-11H2,1H3,(H,23,24);2-8,13H,9-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1
InChIKeyKVEAJGUGOGUZFH-UHFFFAOYSA-M
XLogP23.90
TPSA176.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001824.63
LogP ≤ 523.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The IUPAC name of 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline (CID 159015718) is 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)c1cc(C(C)C)c(-c2cccc(P(C3CCCCC3)C3CCCCC3)c2)c(C(C)C)c1.COc1c(F)cccc1CC1CCN(c2ccc(-c3cn[nH]c3)cc2)C1=O.COc1c(F)cccc1CC1CCN(c2ccc(Br)cc2)C1=O.Cl[Pd+].Nc1ccccc1-c1[c-]cccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
The InChIKey is KVEAJGUGOGUZFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H49P.C21H20FN3O2.C18H17BrFNO2.C14H23BN2O4.C12H10N.ClH.Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;1-27-20-15(3-2-4-19(20)22)11-16-9-10-25(21(16)26)18-7-5-14(6-8-18)17-12-23-24-13-17;1-23-17-12(3-2-4-16(17)20)11-13-9-10-21(18(13)22)15-7-5-14(19)6-8-15;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;2-8,12-13,16H,9-11H2,1H3,(H,23,24);2-8,13H,9-11H2,1H3;8-9H,1-7H3;1-6,8-9H,13H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline?
1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline has a molecular weight of 1824.63 g/mol, XLogP of 23.90, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3-fluoro-2-methoxyphenyl)methyl]pyrrolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;chloropalladium(1+);dicyclohexyl-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;3-[(3-fluoro-2-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one;2-phenylaniline is sourced from PubChem (CID 159015718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).