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

C21H17ClF3N5O2 — CID 136878437

IUPAC(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C21H17ClF3N5O2/c1-11-16(18(31)27-14-7-5-13(22)6-8-14)17(12-3-9-15(32-2)10-4-12)30-20(26-11)28-19(29-30)21(23,24)25/h3-10,17H,1-2H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyWMTPZXCWWOFXQW-KRWDZBQOSA-N
MW463.85 g/mol
LogP4.89
Rot. Bonds4

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

(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136878437) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136878437
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC Name(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C21H17ClF3N5O2/c1-11-16(18(31)27-14-7-5-13(22)6-8-14)17(12-3-9-15(32-2)10-4-12)30-20(26-11)28-19(29-30)21(23,24)25/h3-10,17H,1-2H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyWMTPZXCWWOFXQW-KRWDZBQOSA-N
XLogP4.89
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-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

N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653
(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883130
(7S)-N-(4-chlorophenyl)-5-methyl-7-pyridin-4-yl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136910789
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-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
N-(4-ethoxyphenyl)-5-methyl-7-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4897765
7-[4-(difluoromethoxy)phenyl]-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3903136
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
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
(7S)-7-(3-hydroxy-4-methoxyphenyl)-5-methyl-N-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136920056
(7R)-7-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865098

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136878437) is (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WMTPZXCWWOFXQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-11-16(18(31)27-14-7-5-13(22)6-8-14)17(12-3-9-15(32-2)10-4-12)30-20(26-11)28-19(29-30)21(23,24)25/h3-10,17H,1-2H3,(H,27,31)(H,26,28,29)/t17-/m0/s1.
What are the key properties of (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.85 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136878437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).