2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C23H26BrF4N3O — CID 118452108

IUPAC2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Cc3ccc(F)c(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26BrF4N3O/c1-15(2)31-9-7-30(8-10-31)14-17-4-5-18(13-19(17)23(26,27)28)29-22(32)12-16-3-6-21(25)20(24)11-16/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,29,32)
InChIKeyIBLLBLJYGZRNSK-UHFFFAOYSA-N
MW516.38 g/mol
LogP5.31
Rot. Bonds6

About 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 118452108) has the molecular formula C23H26BrF4N3O and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID118452108
Molecular FormulaC23H26BrF4N3O
Molecular Weight516.38 g/mol
Exact Mass515.12
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Cc3ccc(F)c(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26BrF4N3O/c1-15(2)31-9-7-30(8-10-31)14-17-4-5-18(13-19(17)23(26,27)28)29-22(32)12-16-3-6-21(25)20(24)11-16/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,29,32)
InChIKeyIBLLBLJYGZRNSK-UHFFFAOYSA-N
XLogP5.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90205161
2-(3-bromo-4-fluorophenyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 47293530
2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 90133857
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
2-(2-chloro-4-imidazo[4,5-b]pyridin-3-ylphenyl)-N-[4-[(5-propan-2-yl-1,5-diazocan-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 143658086
2-[4-fluoro-3-[2-[2-(methylamino)-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 75201934
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
N-(3-bromo-4-fluorophenyl)-2-(4-hydroxyphenyl)acetamide
CID 113257060
3-imidazo[1,2-a]pyrazin-3-yl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 67891361

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 118452108) is 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CC(C)N1CCN(Cc2ccc(NC(=O)Cc3ccc(F)c(Br)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IBLLBLJYGZRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF4N3O/c1-15(2)31-9-7-30(8-10-31)14-17-4-5-18(13-19(17)23(26,27)28)29-22(32)12-16-3-6-21(25)20(24)11-16/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,29,32).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 516.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118452108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).