N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide

C26H17ClF6N4O — CID 58716802

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H17ClF6N4O/c27-20-5-1-16(2-6-20)22-9-10-34-24(37-22)36-21-7-3-17(4-8-21)23(38)35-14-15-11-18(25(28,29)30)13-19(12-15)26(31,32)33/h1-13H,14H2,(H,35,38)(H,34,36,37)
InChIKeyJRJJEOXWRWZSRC-UHFFFAOYSA-N
MW550.89 g/mol
LogP7.51
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58716802) has the molecular formula C26H17ClF6N4O and a molecular weight of 550.89 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58716802
Molecular FormulaC26H17ClF6N4O
Molecular Weight550.89 g/mol
Exact Mass550.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H17ClF6N4O/c27-20-5-1-16(2-6-20)22-9-10-34-24(37-22)36-21-7-3-17(4-8-21)23(38)35-14-15-11-18(25(28,29)30)13-19(12-15)26(31,32)33/h1-13H,14H2,(H,35,38)(H,34,36,37)
InChIKeyJRJJEOXWRWZSRC-UHFFFAOYSA-N
XLogP7.51
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(furan-2-ylmethyl)benzamide
CID 58716628
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide
CID 58716932
N-phenyl-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 57446828
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
N-[(4-chlorophenyl)methyl]-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327334
N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109259190
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 58716591
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
CID 58599490

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide (CID 58716802) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is JRJJEOXWRWZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF6N4O/c27-20-5-1-16(2-6-20)22-9-10-34-24(37-22)36-21-7-3-17(4-8-21)23(38)35-14-15-11-18(25(28,29)30)13-19(12-15)26(31,32)33/h1-13H,14H2,(H,35,38)(H,34,36,37).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 550.89 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58716802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).