N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate

C29H25ClF3N5O4 — CID 143609632

IUPACN-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc(NC)cn2)c1.O=Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C15H9ClF3NO2.C14H16N4O2/c16-13-5-4-12(7-10(13)8-21)20-14(22)9-2-1-3-11(6-9)15(17,18)19;1-3-20-13(19)10-5-4-6-11(7-10)18-14-16-8-12(15-2)9-17-14/h1-8H,(H,20,22);4-9,15H,3H2,1-2H3,(H,16,17,18)
InChIKeyZNMPYOFHCLIHNZ-UHFFFAOYSA-N
MW600.00 g/mol
LogP6.86
Rot. Bonds8

About N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate

N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 143609632) has the molecular formula C29H25ClF3N5O4 and a molecular weight of 600.00 g/mol. Its IUPAC name is N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound NameN-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID143609632
Molecular FormulaC29H25ClF3N5O4
Molecular Weight600.00 g/mol
Exact Mass599.15
IUPAC NameN-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncc(NC)cn2)c1.O=Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C15H9ClF3NO2.C14H16N4O2/c16-13-5-4-12(7-10(13)8-21)20-14(22)9-2-1-3-11(6-9)15(17,18)19;1-3-20-13(19)10-5-4-6-11(7-10)18-14-16-8-12(15-2)9-17-14/h1-8H,(H,20,22);4-9,15H,3H2,1-2H3,(H,16,17,18)
InChIKeyZNMPYOFHCLIHNZ-UHFFFAOYSA-N
XLogP6.86
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.00
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 69442575
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
N-[4-chloro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 58829369
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate (CID 143609632) is N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2ncc(NC)cn2)c1.O=Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZNMPYOFHCLIHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO2.C14H16N4O2/c16-13-5-4-12(7-10(13)8-21)20-14(22)9-2-1-3-11(6-9)15(17,18)19;1-3-20-13(19)10-5-4-6-11(7-10)18-14-16-8-12(15-2)9-17-14/h1-8H,(H,20,22);4-9,15H,3H2,1-2H3,(H,16,17,18).
What are the key properties of N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate?
N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 600.00 g/mol, XLogP of 6.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 143609632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).