N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide

C25H22Cl2F3N5O2 — CID 171926033

IUPACN-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\NC(=O)c1cccc(C(F)(F)F)c1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1N
InChIInChI=1S/C25H22Cl2F3N5O2/c26-19-6-4-13(11-20(19)27)17(8-9-31)24(37)34-16-5-7-21(32)18(12-16)22(33)35-23(36)14-2-1-3-15(10-14)25(28,29)30/h1-7,10-12,17H,8-9,31-32H2,(H,34,37)(H2,33,35,36)
InChIKeyWPJZNSSSRTXIRJ-UHFFFAOYSA-N
MW552.38 g/mol
LogP5.42
Rot. Bonds7

About N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide

N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide (PubChem CID 171926033) has the molecular formula C25H22Cl2F3N5O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
PubChem CID171926033
Molecular FormulaC25H22Cl2F3N5O2
Molecular Weight552.38 g/mol
Exact Mass551.11
IUPAC NameN-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\NC(=O)c1cccc(C(F)(F)F)c1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1N
InChIInChI=1S/C25H22Cl2F3N5O2/c26-19-6-4-13(11-20(19)27)17(8-9-31)24(37)34-16-5-7-21(32)18(12-16)22(33)35-23(36)14-2-1-3-15(10-14)25(28,29)30/h1-7,10-12,17H,8-9,31-32H2,(H,34,37)(H2,33,35,36)
InChIKeyWPJZNSSSRTXIRJ-UHFFFAOYSA-N
XLogP5.42
TPSA134.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide
CID 173474805
4-amino-2-(3,4-dichlorophenyl)-N-[3-[3-(trifluoromethyl)anilino]-1H-indazol-5-yl]butanamide
CID 23570859
4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
4-amino-N-[4-amino-3-[amino-(3-chloroanilino)methyl]phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270984
4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide
CID 88964448
4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
CID 23570856
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
CID 88964807
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
5-amino-2-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28543225
2-chloro-N-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 55659179

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide (CID 171926033) is N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide is [H]/N=C(\NC(=O)c1cccc(C(F)(F)F)c1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1N.
What is the InChIKey of N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WPJZNSSSRTXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O2/c26-19-6-4-13(11-20(19)27)17(8-9-31)24(37)34-16-5-7-21(32)18(12-16)22(33)35-23(36)14-2-1-3-15(10-14)25(28,29)30/h1-7,10-12,17H,8-9,31-32H2,(H,34,37)(H2,33,35,36).
What are the key properties of N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide?
N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide has a molecular weight of 552.38 g/mol, XLogP of 5.42, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171926033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).