N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C24H18ClFN4O — CID 53078306

IUPACN-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H18ClFN4O/c25-21-7-2-1-4-18(21)15-28-24(31)16-8-10-20(11-9-16)29-22-12-13-27-23(30-22)17-5-3-6-19(26)14-17/h1-14H,15H2,(H,28,31)(H,27,29,30)
InChIKeyXQRFBXQEAIZJOF-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.61
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 53078306) has the molecular formula C24H18ClFN4O and a molecular weight of 432.89 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID53078306
Molecular FormulaC24H18ClFN4O
Molecular Weight432.89 g/mol
Exact Mass432.12
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C24H18ClFN4O/c25-21-7-2-1-4-18(21)15-28-24(31)16-8-10-20(11-9-16)29-22-12-13-27-23(30-22)17-5-3-6-19(26)14-17/h1-14H,15H2,(H,28,31)(H,27,29,30)
InChIKeyXQRFBXQEAIZJOF-UHFFFAOYSA-N
XLogP5.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078308
N-[(2-chlorophenyl)methyl]-4-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 53078243
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 53078307
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 53078296
N-cyclohexyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 53006992
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 53078371
2-(4-acetamidoanilino)-N-[(2-chlorophenyl)methyl]pyridine-4-carboxamide
CID 109170770
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 53006991
1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
N-[(2-chlorophenyl)methyl]-6-(3-fluoroanilino)pyridazine-3-carboxamide
CID 109119784

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 53078306) is N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(NCc1ccccc1Cl)c1ccc(Nc2ccnc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is XQRFBXQEAIZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O/c25-21-7-2-1-4-18(21)15-28-24(31)16-8-10-20(11-9-16)29-22-12-13-27-23(30-22)17-5-3-6-19(26)14-17/h1-14H,15H2,(H,28,31)(H,27,29,30).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 432.89 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 53078306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).