1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C31H32BrF2N3O3 — CID 167920826

IUPAC1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C(=O)NC(CCc3ccccc3)c3ccc(F)c(Br)c3)CC2)cc1F
InChIInChI=1S/C31H32BrF2N3O3/c1-20-7-8-22(17-27(20)34)19-35-29(38)23-13-15-37(16-14-23)31(40)30(39)36-28(12-9-21-5-3-2-4-6-21)24-10-11-26(33)25(32)18-24/h2-8,10-11,17-18,23,28H,9,12-16,19H2,1H3,(H,35,38)(H,36,39)
InChIKeyKQPAKBZQJBJRJU-UHFFFAOYSA-N
MW612.52 g/mol
LogP5.38
Rot. Bonds8

About 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 167920826) has the molecular formula C31H32BrF2N3O3 and a molecular weight of 612.52 g/mol. Its IUPAC name is 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID167920826
Molecular FormulaC31H32BrF2N3O3
Molecular Weight612.52 g/mol
Exact Mass611.16
IUPAC Name1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C(=O)NC(CCc3ccccc3)c3ccc(F)c(Br)c3)CC2)cc1F
InChIInChI=1S/C31H32BrF2N3O3/c1-20-7-8-22(17-27(20)34)19-35-29(38)23-13-15-37(16-14-23)31(40)30(39)36-28(12-9-21-5-3-2-4-6-21)24-10-11-26(33)25(32)18-24/h2-8,10-11,17-18,23,28H,9,12-16,19H2,1H3,(H,35,38)(H,36,39)
InChIKeyKQPAKBZQJBJRJU-UHFFFAOYSA-N
XLogP5.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 167920826) is 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(C(=O)C(=O)NC(CCc3ccccc3)c3ccc(F)c(Br)c3)CC2)cc1F.
What is the InChIKey of 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is KQPAKBZQJBJRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF2N3O3/c1-20-7-8-22(17-27(20)34)19-35-29(38)23-13-15-37(16-14-23)31(40)30(39)36-28(12-9-21-5-3-2-4-6-21)24-10-11-26(33)25(32)18-24/h2-8,10-11,17-18,23,28H,9,12-16,19H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 612.52 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-bromo-4-fluorophenyl)-3-phenylpropyl]amino]-2-oxoacetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 167920826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).