N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

C22H21BrF3N3O4 — CID 122480303

IUPACN-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C22H21BrF3N3O4/c23-15-2-4-16(5-3-15)27-19(30)14-1-6-18(33-22(24,25)26)17(13-14)28-20(31)21(7-8-21)29-9-11-32-12-10-29/h1-6,13H,7-12H2,(H,27,30)(H,28,31)
InChIKeyNPMWTELKRHQDKB-UHFFFAOYSA-N
MW528.33 g/mol
LogP4.40
Rot. Bonds6

About N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide

N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 122480303) has the molecular formula C22H21BrF3N3O4 and a molecular weight of 528.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID122480303
Molecular FormulaC22H21BrF3N3O4
Molecular Weight528.33 g/mol
Exact Mass527.07
IUPAC NameN-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1
InChIInChI=1S/C22H21BrF3N3O4/c23-15-2-4-16(5-3-15)27-19(30)14-1-6-18(33-22(24,25)26)17(13-14)28-20(31)21(7-8-21)29-9-11-32-12-10-29/h1-6,13H,7-12H2,(H,27,30)(H,28,31)
InChIKeyNPMWTELKRHQDKB-UHFFFAOYSA-N
XLogP4.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
N-(4-bromophenyl)-4-chloro-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]benzamide
CID 122480296
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-phenylmethoxy-N-(4-phenylphenyl)benzamide
CID 86298919
2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide
CID 138505110
4-hydroxy-3-[(1-morpholin-4-ylcyclobutanecarbonyl)amino]-N-(4-phenylphenyl)benzamide
CID 144714180
N-[5-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-1-morpholin-4-ylcyclopropane-1-carboxamide
CID 138505523
1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)benzamide
CID 90463063
methyl 4-[3-[3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-4-oxoquinazolin-7-yl]benzoate
CID 138516599

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide (CID 122480303) is N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is O=C(Nc1ccc(Br)cc1)c1ccc(OC(F)(F)F)c(NC(=O)C2(N3CCOCC3)CC2)c1.
What is the InChIKey of N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is NPMWTELKRHQDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N3O4/c23-15-2-4-16(5-3-15)27-19(30)14-1-6-18(33-22(24,25)26)17(13-14)28-20(31)21(7-8-21)29-9-11-32-12-10-29/h1-6,13H,7-12H2,(H,27,30)(H,28,31).
What are the key properties of N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide?
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 528.33 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 122480303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).