N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

C21H23BrClF3N6O — CID 171929900

IUPACN-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESC=C(N=C/C(Br)=C\N)N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23BrClF3N6O/c1-12(19(30-11-28)31-13(2)29-9-17(22)8-27)32(10-14-3-4-14)20(33)15-5-16(21(24,25)26)7-18(23)6-15/h5-9,11-12,14H,2-4,10,27H2,1H3,(H2,28,30,31)/b17-8+,29-9?
InChIKeyAVMRMHBLUZHDEP-CPAWBHTOSA-N
MW547.81 g/mol
LogP4.72
Rot. Bonds8

About N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide

N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 171929900) has the molecular formula C21H23BrClF3N6O and a molecular weight of 547.81 g/mol. Its IUPAC name is N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID171929900
Molecular FormulaC21H23BrClF3N6O
Molecular Weight547.81 g/mol
Exact Mass546.08
IUPAC NameN-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
SMILESC=C(N=C/C(Br)=C\N)N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23BrClF3N6O/c1-12(19(30-11-28)31-13(2)29-9-17(22)8-27)32(10-14-3-4-14)20(33)15-5-16(21(24,25)26)7-18(23)6-15/h5-9,11-12,14H,2-4,10,27H2,1H3,(H2,28,30,31)/b17-8+,29-9?
InChIKeyAVMRMHBLUZHDEP-CPAWBHTOSA-N
XLogP4.72
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 171929900) is N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is C=C(N=C/C(Br)=C\N)N=C(/N=C/N)C(C)N(CC1CC1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is AVMRMHBLUZHDEP-CPAWBHTOSA-N. The full InChI is InChI=1S/C21H23BrClF3N6O/c1-12(19(30-11-28)31-13(2)29-9-17(22)8-27)32(10-14-3-4-14)20(33)15-5-16(21(24,25)26)7-18(23)6-15/h5-9,11-12,14H,2-4,10,27H2,1H3,(H2,28,30,31)/b17-8+,29-9?.
What are the key properties of N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 547.81 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171929900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).