(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H19BrF3N5O — CID 136878473

IUPAC(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C22H19BrF3N5O/c1-11-7-8-16(12(2)9-11)28-19(32)17-13(3)27-21-29-20(22(24,25)26)30-31(21)18(17)14-5-4-6-15(23)10-14/h4-10,18H,1-3H3,(H,28,32)(H,27,29,30)/t18-/m0/s1
InChIKeyNPACWDVTQDWFQN-SFHVURJKSA-N
MW506.33 g/mol
LogP5.60
Rot. Bonds3

About (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136878473) has the molecular formula C22H19BrF3N5O and a molecular weight of 506.33 g/mol. Its IUPAC name is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136878473
Molecular FormulaC22H19BrF3N5O
Molecular Weight506.33 g/mol
Exact Mass505.07
IUPAC Name(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nc(C(F)(F)F)nc2N1
InChIInChI=1S/C22H19BrF3N5O/c1-11-7-8-16(12(2)9-11)28-19(32)17-13(3)27-21-29-20(22(24,25)26)30-31(21)18(17)14-5-4-6-15(23)10-14/h4-10,18H,1-3H3,(H,28,32)(H,27,29,30)/t18-/m0/s1
InChIKeyNPACWDVTQDWFQN-SFHVURJKSA-N
XLogP5.60
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(7S)-N-(2,4-dimethylphenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878475
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824299
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824912
7-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572649
7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135817166
(7S)-7-(3-bromophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993162
(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762450
N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135936463
7-(3-bromophenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4196175
methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 136761908

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136878473) is (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc(Br)c2)n2nc(C(F)(F)F)nc2N1.
What is the InChIKey of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NPACWDVTQDWFQN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19BrF3N5O/c1-11-7-8-16(12(2)9-11)28-19(32)17-13(3)27-21-29-20(22(24,25)26)30-31(21)18(17)14-5-4-6-15(23)10-14/h4-10,18H,1-3H3,(H,28,32)(H,27,29,30)/t18-/m0/s1.
What are the key properties of (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.33 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136878473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).