(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H20F3N5O3 — CID 136714226

IUPAC(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H20F3N5O3/c1-12-18(20(31)29-15-6-4-5-14(10-15)22(23,24)25)19(30-21(28-12)26-11-27-30)13-7-8-16(32-2)17(9-13)33-3/h4-11,19H,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1
InChIKeyDVQADEGGHZRPGX-LJQANCHMSA-N
MW459.43 g/mol
LogP4.24
Rot. Bonds5

About (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136714226) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136714226
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H20F3N5O3/c1-12-18(20(31)29-15-6-4-5-14(10-15)22(23,24)25)19(30-21(28-12)26-11-27-30)13-7-8-16(32-2)17(9-13)33-3/h4-11,19H,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1
InChIKeyDVQADEGGHZRPGX-LJQANCHMSA-N
XLogP4.24
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
(7R)-5-methyl-N-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619456
(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828378
7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825384
7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838699
7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643140
7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5127227
7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805184
7-(4-tert-butylphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660787
(7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135927625
N-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3160948
7-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579504

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136714226) is (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DVQADEGGHZRPGX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-12-18(20(31)29-15-6-4-5-14(10-15)22(23,24)25)19(30-21(28-12)26-11-27-30)13-7-8-16(32-2)17(9-13)33-3/h4-11,19H,1-3H3,(H,29,31)(H,26,27,28)/t19-/m1/s1.
What are the key properties of (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136714226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).