N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide

C21H17ClFN5O — CID 50749054

IUPACN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)n2nc(CN(C(=O)c3ccc(F)cc3)c3cccc(Cl)c3)nc2n1
InChIInChI=1S/C21H17ClFN5O/c1-13-10-14(2)28-21(24-13)25-19(26-28)12-27(18-5-3-4-16(22)11-18)20(29)15-6-8-17(23)9-7-15/h3-11H,12H2,1-2H3
InChIKeyDTDNPHOPVDMJII-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.38
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide

N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide (PubChem CID 50749054) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide
PubChem CID50749054
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC NameN-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide
SMILESCc1cc(C)n2nc(CN(C(=O)c3ccc(F)cc3)c3cccc(Cl)c3)nc2n1
InChIInChI=1S/C21H17ClFN5O/c1-13-10-14(2)28-21(24-13)25-19(26-28)12-27(18-5-3-4-16(22)11-18)20(29)15-6-8-17(23)9-7-15/h3-11H,12H2,1-2H3
InChIKeyDTDNPHOPVDMJII-UHFFFAOYSA-N
XLogP4.38
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide (CID 50749054) is N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide is Cc1cc(C)n2nc(CN(C(=O)c3ccc(F)cc3)c3cccc(Cl)c3)nc2n1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide?
The InChIKey is DTDNPHOPVDMJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-13-10-14(2)28-21(24-13)25-19(26-28)12-27(18-5-3-4-16(22)11-18)20(29)15-6-8-17(23)9-7-15/h3-11H,12H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide?
N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide has a molecular weight of 409.85 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 50749054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).