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

C21H23BrClF3N6O — CID 139480914

IUPACN-[(1E)-1-[1-[(Z)-[(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-PAGFKSHMSA-N
MW547.81 g/mol
LogP4.72
Rot. Bonds8

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

N-[(1E)-1-[1-[(Z)-[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 139480914) has the molecular formula C21H23BrClF3N6O and a molecular weight of 547.81 g/mol. Its IUPAC name is N-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID139480914
Molecular FormulaC21H23BrClF3N6O
Molecular Weight547.81 g/mol
Exact Mass546.08
IUPAC NameN-[(1E)-1-[1-[(Z)-[(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-PAGFKSHMSA-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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Related Compounds

(Z)-3-amino-N'-[5-amino-1-[2-chloro-3-(trifluoromethyl)benzoyl]-2-methyl-3,6-dihydro-2H-pyridin-4-yl]prop-2-enimidamide
CID 132063125
[4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-cyclopropyl-4a-methyl-5,6,8,8a-tetrahydropyrido[3,4-d]pyrimidin-7-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134293994
N-[(2S)-1-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 139480289
N-[(2S)-1-[(3Z,5E)-6-amino-5-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 139480880
N-[(2S)-1-[(3E,5Z)-6-amino-3-chlorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 139480883
N-[1-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]imino-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 139480902
N-[1-[(4-amino-1-iminobut-3-en-2-ylidene)amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 152919167
3-Chloro-4-[2-(dimethylamino)-3-[[4-ethenylimino-4-(methylideneamino)-3-[1-(trifluoromethyl)cyclopropyl]butanoyl]amino]propyl]benzamide
CID 165405149
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
N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
CID 171932896
3-amino-N'-[5-amino-1-[2-chloro-3-(trifluoromethyl)benzoyl]-2,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]prop-2-enimidamide
CID 173689487
N-[1-[[3-amino-1-(ethylideneamino)prop-2-enylidene]amino]-1-methanimidoyliminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide
CID 173824103

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide (CID 139480914) is N-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(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-PAGFKSHMSA-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-[(1E)-1-[1-[(Z)-[(E)-3-amino-2-bromoprop-2-enylidene]amino]ethenylimino]-1-(aminomethylideneamino)propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide?
N-[(1E)-1-[1-[(Z)-[(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-[(1E)-1-[1-[(Z)-[(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 139480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).