N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

C25H18ClF2N5O — CID 135970633

IUPACN-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C2=CC(c3c(F)cccc3Cl)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1
InChIInChI=1S/C25H18ClF2N5O/c1-14-5-7-15(8-6-14)20-13-21(22-18(26)3-2-4-19(22)28)33-25(29-20)31-24(32-33)30-23(34)16-9-11-17(27)12-10-16/h2-13,21H,1H3,(H2,29,30,31,32,34)
InChIKeyAJRFXOTZMFOMAK-UHFFFAOYSA-N
MW477.90 g/mol
LogP5.83
Rot. Bonds4

About N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 135970633) has the molecular formula C25H18ClF2N5O and a molecular weight of 477.90 g/mol. Its IUPAC name is N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID135970633
Molecular FormulaC25H18ClF2N5O
Molecular Weight477.90 g/mol
Exact Mass477.12
IUPAC NameN-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESCc1ccc(C2=CC(c3c(F)cccc3Cl)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1
InChIInChI=1S/C25H18ClF2N5O/c1-14-5-7-15(8-6-14)20-13-21(22-18(26)3-2-4-19(22)28)33-25(29-20)31-24(32-33)30-23(34)16-9-11-17(27)12-10-16/h2-13,21H,1H3,(H2,29,30,31,32,34)
InChIKeyAJRFXOTZMFOMAK-UHFFFAOYSA-N
XLogP5.83
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 146052394
N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722211
N-[(7R)-7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 136722188
N-[(7S)-7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 136722181
N-[7-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970626
N-[7-(2-chloro-6-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970599
N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136722077
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883
N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 136721876
3-chloro-N-[(7S)-7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721974
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide;hydrochloride
CID 135942064

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (CID 135970633) is N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is Cc1ccc(C2=CC(c3c(F)cccc3Cl)n3nc(NC(=O)c4ccc(F)cc4)nc3N2)cc1.
What is the InChIKey of N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is AJRFXOTZMFOMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N5O/c1-14-5-7-15(8-6-14)20-13-21(22-18(26)3-2-4-19(22)28)33-25(29-20)31-24(32-33)30-23(34)16-9-11-17(27)12-10-16/h2-13,21H,1H3,(H2,29,30,31,32,34).
What are the key properties of N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 477.90 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-6-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 135970633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).