2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide

C23H22BrF3N4O4 — CID 138505110

IUPAC2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide
SMILESNc1cc(Br)ccc1C(=O)Nc1ccc(OC(F)(F)F)c(NC(=O)C2(N3CC4CC(C3)O4)CC2)c1
InChIInChI=1S/C23H22BrF3N4O4/c24-12-1-3-16(17(28)7-12)20(32)29-13-2-4-19(35-23(25,26)27)18(8-13)30-21(33)22(5-6-22)31-10-14-9-15(11-31)34-14/h1-4,7-8,14-15H,5-6,9-11,28H2,(H,29,32)(H,30,33)
InChIKeyIJTSSKSIHOEUMJ-UHFFFAOYSA-N
MW555.35 g/mol
LogP4.13
Rot. Bonds6

About 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide

2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 138505110) has the molecular formula C23H22BrF3N4O4 and a molecular weight of 555.35 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide
PubChem CID138505110
Molecular FormulaC23H22BrF3N4O4
Molecular Weight555.35 g/mol
Exact Mass554.08
IUPAC Name2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide
SMILESNc1cc(Br)ccc1C(=O)Nc1ccc(OC(F)(F)F)c(NC(=O)C2(N3CC4CC(C3)O4)CC2)c1
InChIInChI=1S/C23H22BrF3N4O4/c24-12-1-3-16(17(28)7-12)20(32)29-13-2-4-19(35-23(25,26)27)18(8-13)30-21(33)22(5-6-22)31-10-14-9-15(11-31)34-14/h1-4,7-8,14-15H,5-6,9-11,28H2,(H,29,32)(H,30,33)
InChIKeyIJTSSKSIHOEUMJ-UHFFFAOYSA-N
XLogP4.13
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.35
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide with MolForge

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Related Compounds

N-[5-nitro-2-(trifluoromethoxy)phenyl]-1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropane-1-carboxamide
CID 138505141
N-(4-bromophenyl)-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122480303
2-amino-4-bromo-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 90317223
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
tert-butyl N-[1-[[5-[[(2-amino-4-bromophenyl)-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]carbamoyl]cyclopropyl]carbamate
CID 138516359
N-[5-(methoxyamino)-2-(trifluoromethoxy)phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 138519541
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
[5-bromo-2-(trifluoromethoxy)phenyl]carbamoyl cyclopropanecarboxylate
CID 174804391
N-[3-bromo-4-(trifluoromethoxy)phenyl]-1-carbamothioylcyclopropane-1-carboxamide
CID 107336533

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 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) is 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide is Nc1cc(Br)ccc1C(=O)Nc1ccc(OC(F)(F)F)c(NC(=O)C2(N3CC4CC(C3)O4)CC2)c1.
What is the InChIKey of 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is IJTSSKSIHOEUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N4O4/c24-12-1-3-16(17(28)7-12)20(32)29-13-2-4-19(35-23(25,26)27)18(8-13)30-21(33)22(5-6-22)31-10-14-9-15(11-31)34-14/h1-4,7-8,14-15H,5-6,9-11,28H2,(H,29,32)(H,30,33).
What are the key properties of 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide?
2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 555.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[3-[[1-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)cyclopropanecarbonyl]amino]-4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 138505110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).