N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

C18H16Cl2F3N5O — CID 42030755

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2F3N5O/c1-8(12-5-4-11(19)6-14(12)20)24-15(29)7-13-9(2)25-17-26-16(18(21,22)23)27-28(17)10(13)3/h4-6,8H,7H2,1-3H3,(H,24,29)/t8-/m1/s1
InChIKeyXKYSWNLEWUYREZ-MRVPVSSYSA-N
MW446.26 g/mol
LogP4.49
Rot. Bonds4

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 42030755) has the molecular formula C18H16Cl2F3N5O and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
PubChem CID42030755
Molecular FormulaC18H16Cl2F3N5O
Molecular Weight446.26 g/mol
Exact Mass445.07
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2F3N5O/c1-8(12-5-4-11(19)6-14(12)20)24-15(29)7-13-9(2)25-17-26-16(18(21,22)23)27-28(17)10(13)3/h4-6,8H,7H2,1-3H3,(H,24,29)/t8-/m1/s1
InChIKeyXKYSWNLEWUYREZ-MRVPVSSYSA-N
XLogP4.49
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 30237729
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 26288257
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CID 43067902
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CID 24544012
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CID 18146763
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CID 18152465
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[1-(furan-2-yl)ethyl]propanamide
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2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 17414679
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CID 134030154

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 42030755) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
The InChIKey is XKYSWNLEWUYREZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5O/c1-8(12-5-4-11(19)6-14(12)20)24-15(29)7-13-9(2)25-17-26-16(18(21,22)23)27-28(17)10(13)3/h4-6,8H,7H2,1-3H3,(H,24,29)/t8-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 446.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 42030755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).