(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H18F3N5O — CID 135554706

IUPAC(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1
InChIInChI=1S/C21H18F3N5O/c1-12-5-3-4-6-16(12)28-19(30)17-13(2)27-20-25-11-26-29(20)18(17)14-7-9-15(10-8-14)21(22,23)24/h3-11,18H,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1
InChIKeyHINYMFQBNPPWFZ-GOSISDBHSA-N
MW413.40 g/mol
LogP4.53
Rot. Bonds3

About (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135554706) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135554706
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1
InChIInChI=1S/C21H18F3N5O/c1-12-5-3-4-6-16(12)28-19(30)17-13(2)27-20-25-11-26-29(20)18(17)14-7-9-15(10-8-14)21(22,23)24/h3-11,18H,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1
InChIKeyHINYMFQBNPPWFZ-GOSISDBHSA-N
XLogP4.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-5-methyl-N-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619456
methyl 4-[(7S)-5-methyl-6-[(2-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135744514
(7S)-5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618900
(7S)-5-methyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135777712
7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643606
(7R)-5-methyl-N-(2-methylphenyl)-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136811001
(7S)-7-(3-bromophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993162
(7S)-5-methyl-N-(2-methylphenyl)-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712965
5-methyl-N-(2-methylphenyl)-7-(1H-pyrrol-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410510
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 1093538
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662845
7-(5-bromofuran-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805589

Frequently Asked Questions

What is the IUPAC name of (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135554706) is (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1.
What is the InChIKey of (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HINYMFQBNPPWFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12-5-3-4-6-16(12)28-19(30)17-13(2)27-20-25-11-26-29(20)18(17)14-7-9-15(10-8-14)21(22,23)24/h3-11,18H,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1.
What are the key properties of (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-methyl-N-(2-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135554706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).