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

C25H18F4N4O — CID 164589472

IUPAC3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C25H18F4N4O/c26-21-5-1-3-17(11-21)19-14-31-24(32-15-19)33-22-6-2-4-18(12-22)23(34)30-13-16-7-9-20(10-8-16)25(27,28)29/h1-12,14-15H,13H2,(H,30,34)(H,31,32,33)
InChIKeyVPFCVLXWCOTXHH-UHFFFAOYSA-N
MW466.44 g/mol
LogP5.98
Rot. Bonds6

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

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 164589472) has the molecular formula C25H18F4N4O and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID164589472
Molecular FormulaC25H18F4N4O
Molecular Weight466.44 g/mol
Exact Mass466.14
IUPAC Name3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1
InChIInChI=1S/C25H18F4N4O/c26-21-5-1-3-17(11-21)19-14-31-24(32-15-19)33-22-6-2-4-18(12-22)23(34)30-13-16-7-9-20(10-8-16)25(27,28)29/h1-12,14-15H,13H2,(H,30,34)(H,31,32,33)
InChIKeyVPFCVLXWCOTXHH-UHFFFAOYSA-N
XLogP5.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-propylbenzamide
CID 50826628
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzoic acid
CID 154791909
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589476
N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109259190
N-(3-fluorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270045
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(1-phenylcyclopropyl)benzamide
CID 164589652
N-[(2-chlorophenyl)methyl]-3-[[5-(3-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826639
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53010659

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 164589472) is 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(Nc2ncc(-c3cccc(F)c3)cn2)c1.
What is the InChIKey of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is VPFCVLXWCOTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O/c26-21-5-1-3-17(11-21)19-14-31-24(32-15-19)33-22-6-2-4-18(12-22)23(34)30-13-16-7-9-20(10-8-16)25(27,28)29/h1-12,14-15H,13H2,(H,30,34)(H,31,32,33).
What are the key properties of 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 466.44 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 164589472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).