4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide

C20H21BrF2N2O4 — CID 26443729

IUPAC4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide
SMILESCOc1cc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1OC(F)F
InChIInChI=1S/C20H21BrF2N2O4/c1-28-17-12-13(2-7-16(17)29-20(22)23)8-10-24-18(26)9-11-25-19(27)14-3-5-15(21)6-4-14/h2-7,12,20H,8-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyKYTAYYUHSOJOEL-UHFFFAOYSA-N
MW471.30 g/mol
LogP3.54
Rot. Bonds10

About 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide (PubChem CID 26443729) has the molecular formula C20H21BrF2N2O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide
PubChem CID26443729
Molecular FormulaC20H21BrF2N2O4
Molecular Weight471.30 g/mol
Exact Mass470.07
IUPAC Name4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide
SMILESCOc1cc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1OC(F)F
InChIInChI=1S/C20H21BrF2N2O4/c1-28-17-12-13(2-7-16(17)29-20(22)23)8-10-24-18(26)9-11-25-19(27)14-3-5-15(21)6-4-14/h2-7,12,20H,8-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyKYTAYYUHSOJOEL-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(methoxymethyl)benzamide
CID 9482427
N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 8528959
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 9482509
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 9217161
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide (CID 26443729) is 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide is COc1cc(CCNC(=O)CCNC(=O)c2ccc(Br)cc2)ccc1OC(F)F.
What is the InChIKey of 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide?
The InChIKey is KYTAYYUHSOJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF2N2O4/c1-28-17-12-13(2-7-16(17)29-20(22)23)8-10-24-18(26)9-11-25-19(27)14-3-5-15(21)6-4-14/h2-7,12,20H,8-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide has a molecular weight of 471.30 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 26443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).