4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C24H16ClF3N4O — CID 58396685

IUPAC4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C24H16ClF3N4O/c25-20-7-6-15(23(33)32-18-4-1-3-17(13-18)24(26,27)28)11-16(20)12-22-19(5-2-9-30-22)21-8-10-29-14-31-21/h1-11,13-14H,12H2,(H,32,33)
InChIKeyIYJQPOSBQRSAKY-UHFFFAOYSA-N
MW468.87 g/mol
LogP6.05
Rot. Bonds5

About 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58396685) has the molecular formula C24H16ClF3N4O and a molecular weight of 468.87 g/mol. Its IUPAC name is 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID58396685
Molecular FormulaC24H16ClF3N4O
Molecular Weight468.87 g/mol
Exact Mass468.10
IUPAC Name4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C24H16ClF3N4O/c25-20-7-6-15(23(33)32-18-4-1-3-17(13-18)24(26,27)28)11-16(20)12-22-19(5-2-9-30-22)21-8-10-29-14-31-21/h1-11,13-14H,12H2,(H,32,33)
InChIKeyIYJQPOSBQRSAKY-UHFFFAOYSA-N
XLogP6.05
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396537
3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587779
4-methyl-N-(3-propan-2-yloxyphenyl)-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396198
4-chloro-N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58397127
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 46846309
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 58396931
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396946
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396999
3-[[2-(2-chlorophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18289509
N-[(1S)-1-cyclohexylethyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
CID 58396936
4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 25152646
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 58396685) is 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IYJQPOSBQRSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O/c25-20-7-6-15(23(33)32-18-4-1-3-17(13-18)24(26,27)28)11-16(20)12-22-19(5-2-9-30-22)21-8-10-29-14-31-21/h1-11,13-14H,12H2,(H,32,33).
What are the key properties of 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 468.87 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58396685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).