N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide

C23H15Cl2FN4O — CID 164589476

IUPACN-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C23H15Cl2FN4O/c24-20-8-7-19(11-21(20)25)29-22(31)15-4-2-6-18(10-15)30-23-27-12-16(13-28-23)14-3-1-5-17(26)9-14/h1-13H,(H,29,31)(H,27,28,30)
InChIKeyWKHKRUNZGATJQF-UHFFFAOYSA-N
MW453.30 g/mol
LogP6.59
Rot. Bonds5

About N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide

N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 164589476) has the molecular formula C23H15Cl2FN4O and a molecular weight of 453.30 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID164589476
Molecular FormulaC23H15Cl2FN4O
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC NameN-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C23H15Cl2FN4O/c24-20-8-7-19(11-21(20)25)29-22(31)15-4-2-6-18(10-15)30-23-27-12-16(13-28-23)14-3-1-5-17(26)9-14/h1-13H,(H,29,31)(H,27,28,30)
InChIKeyWKHKRUNZGATJQF-UHFFFAOYSA-N
XLogP6.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269249
N-(2,3-dihydro-1H-indol-5-yl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589962
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 50826567
N-(3-chlorophenyl)-2-(3,4-dichloroanilino)pyrimidine-5-carboxamide
CID 109268746
2-(4-chloroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109268903
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
2-(3,4-dichloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270604
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(1-phenylcyclopropyl)benzamide
CID 164589652
2-(3,4-dichloroanilino)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109318502

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide (CID 164589476) is N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WKHKRUNZGATJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2FN4O/c24-20-8-7-19(11-21(20)25)29-22(31)15-4-2-6-18(10-15)30-23-27-12-16(13-28-23)14-3-1-5-17(26)9-14/h1-13H,(H,29,31)(H,27,28,30).
What are the key properties of N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 453.30 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 164589476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).