N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide

C28H21F3N4O3 — CID 118706756

IUPACN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3occc3n2)cc1
InChIInChI=1S/C28H21F3N4O3/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-37-25(22)24(35-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyPAVHAYOYSXQCRC-UHFFFAOYSA-N
MW518.50 g/mol
LogP7.40
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706756) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide
PubChem CID118706756
Molecular FormulaC28H21F3N4O3
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3occc3n2)cc1
InChIInChI=1S/C28H21F3N4O3/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-37-25(22)24(35-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyPAVHAYOYSXQCRC-UHFFFAOYSA-N
XLogP7.40
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706756) is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3occc3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is PAVHAYOYSXQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c1-16-4-3-5-17(2)23(16)34-26(36)19-6-10-20(11-7-19)32-27-33-22-14-15-37-25(22)24(35-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15H,1-2H3,(H,34,36)(H,32,33,35).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 518.50 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]furo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).