1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

C72H63BrF12N10O6S2 — CID 159820899

IUPAC1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESFC(F)(F)c1cccc(CBr)c1.O=C(c1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)(Cc1cccc(C(F)(F)F)c1)C(=O)N2Cc1cccc(C(F)(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1
InChIInChI=1S/C44H36F9N5O3S.C20H21N5O3S.C8H6BrF3/c45-42(46,47)31-7-1-4-27(18-31)22-41(23-28-5-2-8-32(19-28)43(48,49)50)35-21-30(10-11-36(35)58(40(41)61)24-29-6-3-9-33(20-29)44(51,52)53)38(59)57-25-34(26-57)55-13-15-56(16-14-55)39(60)37-54-12-17-62-37;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;9-5-6-2-1-3-7(4-6)8(10,11)12/h1-12,17-21,34H,13-16,22-26H2;1-3,8-9,15H,4-7,10-12H2,(H,22,26);1-4H,5H2
InChIKeyNMFJPSHDLQHSLC-UHFFFAOYSA-N
MW1536.37 g/mol
LogP13.27
Rot. Bonds13

About 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 159820899) has the molecular formula C72H63BrF12N10O6S2 and a molecular weight of 1536.37 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
PubChem CID159820899
Molecular FormulaC72H63BrF12N10O6S2
Molecular Weight1536.37 g/mol
Exact Mass1534.34
IUPAC Name1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESFC(F)(F)c1cccc(CBr)c1.O=C(c1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)(Cc1cccc(C(F)(F)F)c1)C(=O)N2Cc1cccc(C(F)(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1
InChIInChI=1S/C44H36F9N5O3S.C20H21N5O3S.C8H6BrF3/c45-42(46,47)31-7-1-4-27(18-31)22-41(23-28-5-2-8-32(19-28)43(48,49)50)35-21-30(10-11-36(35)58(40(41)61)24-29-6-3-9-33(20-29)44(51,52)53)38(59)57-25-34(26-57)55-13-15-56(16-14-55)39(60)37-54-12-17-62-37;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;9-5-6-2-1-3-7(4-6)8(10,11)12/h1-12,17-21,34H,13-16,22-26H2;1-3,8-9,15H,4-7,10-12H2,(H,22,26);1-4H,5H2
InChIKeyNMFJPSHDLQHSLC-UHFFFAOYSA-N
XLogP13.27
TPSA162.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.37
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The IUPAC name of 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 159820899) is 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is FC(F)(F)c1cccc(CBr)c1.O=C(c1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)(Cc1cccc(C(F)(F)F)c1)C(=O)N2Cc1cccc(C(F)(F)F)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.O=C1Cc2cc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)ccc2N1.
What is the InChIKey of 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The InChIKey is NMFJPSHDLQHSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F9N5O3S.C20H21N5O3S.C8H6BrF3/c45-42(46,47)31-7-1-4-27(18-31)22-41(23-28-5-2-8-32(19-28)43(48,49)50)35-21-30(10-11-36(35)58(40(41)61)24-29-6-3-9-33(20-29)44(51,52)53)38(59)57-25-34(26-57)55-13-15-56(16-14-55)39(60)37-54-12-17-62-37;26-17-10-14-9-13(1-2-16(14)22-17)19(27)25-11-15(12-25)23-4-6-24(7-5-23)20(28)18-21-3-8-29-18;9-5-6-2-1-3-7(4-6)8(10,11)12/h1-12,17-21,34H,13-16,22-26H2;1-3,8-9,15H,4-7,10-12H2,(H,22,26);1-4H,5H2.
What are the key properties of 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 1536.37 g/mol, XLogP of 13.27, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(trifluoromethyl)benzene;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3-dihydroindol-2-one;5-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidine-1-carbonyl]-1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 159820899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).