2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C23H22BrF4N3O2 — CID 130323651

IUPAC2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(Cc3ccccc3)CC2)c2c(Br)ccc(F)c21)NCC(F)(F)F
InChIInChI=1S/C23H22BrF4N3O2/c24-16-6-7-17(25)20-19(16)22(21(33)31(20)13-18(32)29-14-23(26,27)28)8-10-30(11-9-22)12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,29,32)
InChIKeyVCOZAYKRMUNKIQ-UHFFFAOYSA-N
MW528.34 g/mol
LogP4.15
Rot. Bonds5

About 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130323651) has the molecular formula C23H22BrF4N3O2 and a molecular weight of 528.34 g/mol. Its IUPAC name is 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130323651
Molecular FormulaC23H22BrF4N3O2
Molecular Weight528.34 g/mol
Exact Mass527.08
IUPAC Name2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCN(Cc3ccccc3)CC2)c2c(Br)ccc(F)c21)NCC(F)(F)F
InChIInChI=1S/C23H22BrF4N3O2/c24-16-6-7-17(25)20-19(16)22(21(33)31(20)13-18(32)29-14-23(26,27)28)8-10-30(11-9-22)12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,29,32)
InChIKeyVCOZAYKRMUNKIQ-UHFFFAOYSA-N
XLogP4.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[8-benzyl-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 134540480
2-[8-benzyl-1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 134540380
2-(4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 130323517
1'-benzyl-4-methyl-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 152907962
2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323628
1'-benzyl-5-fluoro-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 160924405
2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323550
1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
CID 60999133
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(4-fluorophenyl)acetamide
CID 16896726
5-[4-chloro-5-fluoro-2-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-1'-carbonyl]-1-methylindazole-3-carboxylic acid
CID 130302082
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9300372

Frequently Asked Questions

What is the IUPAC name of 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 130323651) is 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCN(Cc3ccccc3)CC2)c2c(Br)ccc(F)c21)NCC(F)(F)F.
What is the InChIKey of 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is VCOZAYKRMUNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF4N3O2/c24-16-6-7-17(25)20-19(16)22(21(33)31(20)13-18(32)29-14-23(26,27)28)8-10-30(11-9-22)12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H,29,32).
What are the key properties of 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 528.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-benzyl-4-bromo-7-fluoro-2-oxospiro[indole-3,4'-piperidine]-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130323651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).