2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide

C25H21BrF2N2O3 — CID 166378240

IUPAC2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide
SMILESO=C(Cc1ccc(Br)cc1)NC(C(=O)NC1COc2c(F)cc(F)cc2C1)c1ccccc1
InChIInChI=1S/C25H21BrF2N2O3/c26-18-8-6-15(7-9-18)10-22(31)30-23(16-4-2-1-3-5-16)25(32)29-20-12-17-11-19(27)13-21(28)24(17)33-14-20/h1-9,11,13,20,23H,10,12,14H2,(H,29,32)(H,30,31)
InChIKeyRNHJMIONIXRRGR-UHFFFAOYSA-N
MW515.35 g/mol
LogP4.25
Rot. Bonds6

About 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide

2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide (PubChem CID 166378240) has the molecular formula C25H21BrF2N2O3 and a molecular weight of 515.35 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide
PubChem CID166378240
Molecular FormulaC25H21BrF2N2O3
Molecular Weight515.35 g/mol
Exact Mass514.07
IUPAC Name2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide
SMILESO=C(Cc1ccc(Br)cc1)NC(C(=O)NC1COc2c(F)cc(F)cc2C1)c1ccccc1
InChIInChI=1S/C25H21BrF2N2O3/c26-18-8-6-15(7-9-18)10-22(31)30-23(16-4-2-1-3-5-16)25(32)29-20-12-17-11-19(27)13-21(28)24(17)33-14-20/h1-9,11,13,20,23H,10,12,14H2,(H,29,32)(H,30,31)
InChIKeyRNHJMIONIXRRGR-UHFFFAOYSA-N
XLogP4.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide (CID 166378240) is 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide is O=C(Cc1ccc(Br)cc1)NC(C(=O)NC1COc2c(F)cc(F)cc2C1)c1ccccc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide?
The InChIKey is RNHJMIONIXRRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2N2O3/c26-18-8-6-15(7-9-18)10-22(31)30-23(16-4-2-1-3-5-16)25(32)29-20-12-17-11-19(27)13-21(28)24(17)33-14-20/h1-9,11,13,20,23H,10,12,14H2,(H,29,32)(H,30,31).
What are the key properties of 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide?
2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide has a molecular weight of 515.35 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)acetyl]amino]-N-(6,8-difluoro-3,4-dihydro-2H-chromen-3-yl)-2-phenylacetamide is sourced from PubChem (CID 166378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).