N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

C24H16Cl2FN5O — CID 136722077

IUPACN-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H16Cl2FN5O/c25-16-9-5-14(6-10-16)20-13-21(18-3-1-2-4-19(18)26)32-24(28-20)30-23(31-32)29-22(33)15-7-11-17(27)12-8-15/h1-13,21H,(H2,28,29,30,31,33)/t21-/m0/s1
InChIKeyNUVFNZBHSIZAJT-NRFANRHFSA-N
MW480.33 g/mol
LogP6.03
Rot. Bonds4

About N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide

N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide (PubChem CID 136722077) has the molecular formula C24H16Cl2FN5O and a molecular weight of 480.33 g/mol. Its IUPAC name is N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
PubChem CID136722077
Molecular FormulaC24H16Cl2FN5O
Molecular Weight480.33 g/mol
Exact Mass479.07
IUPAC NameN-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1
InChIInChI=1S/C24H16Cl2FN5O/c25-16-9-5-14(6-10-16)20-13-21(18-3-1-2-4-19(18)26)32-24(28-20)30-23(31-32)29-22(33)15-7-11-17(27)12-8-15/h1-13,21H,(H2,28,29,30,31,33)/t21-/m0/s1
InChIKeyNUVFNZBHSIZAJT-NRFANRHFSA-N
XLogP6.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 56.03
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-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745549
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 136745550
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyridine-3-carboxamide
CID 135970584
N-[7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 135970570
N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide;hydrochloride
CID 135897972
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
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
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
N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3804390

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The IUPAC name of 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) is N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is O=C(Nc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Cl)cc1)N2)c1ccc(F)cc1.
What is the InChIKey of N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
The InChIKey is NUVFNZBHSIZAJT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H16Cl2FN5O/c25-16-9-5-14(6-10-16)20-13-21(18-3-1-2-4-19(18)26)32-24(28-20)30-23(31-32)29-22(33)15-7-11-17(27)12-8-15/h1-13,21H,(H2,28,29,30,31,33)/t21-/m0/s1.
What are the key properties of N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide?
N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide has a molecular weight of 480.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 136722077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).