N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

C26H18ClF3N4O3 — CID 123289085

IUPACN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N4O3/c27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34)
InChIKeyAZDZQAUMNFSROU-UHFFFAOYSA-N
MW526.90 g/mol
LogP6.28
Rot. Bonds7

About N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123289085) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID123289085
Molecular FormulaC26H18ClF3N4O3
Molecular Weight526.90 g/mol
Exact Mass526.10
IUPAC NameN-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N4O3/c27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34)
InChIKeyAZDZQAUMNFSROU-UHFFFAOYSA-N
XLogP6.28
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652745
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 69442575
2-chloro-N-(5-pyrrol-1-yl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845248
N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
CID 143609632
N-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 143609640
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide
CID 123209284
2-chloro-N-(2-cyclopropyl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 44562061
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (CID 123289085) is N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(C(=O)Cc2cnc(Nc3ccc(O)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AZDZQAUMNFSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c27-22-9-6-19(33-24(37)16-2-1-3-17(11-16)26(28,29)30)12-21(22)23(36)10-15-13-31-25(32-14-15)34-18-4-7-20(35)8-5-18/h1-9,11-14,35H,10H2,(H,33,37)(H,31,32,34).
What are the key properties of N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 526.90 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123289085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).