N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C28H30ClN5O3 — CID 46208062

IUPACN-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CCc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H30ClN5O3/c1-33(16-13-20-9-8-12-22(29)17-20)26(36)28(14-6-3-7-15-28)37-19-23-18-24(35)34-27(30-23)31-25(32-34)21-10-4-2-5-11-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19H2,1H3,(H,30,31,32)
InChIKeyIMQDOLUQUKQOGX-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.66
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46208062) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46208062
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CCc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H30ClN5O3/c1-33(16-13-20-9-8-12-22(29)17-20)26(36)28(14-6-3-7-15-28)37-19-23-18-24(35)34-27(30-23)31-25(32-34)21-10-4-2-5-11-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19H2,1H3,(H,30,31,32)
InChIKeyIMQDOLUQUKQOGX-UHFFFAOYSA-N
XLogP4.66
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46208062) is N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is CN(CCc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is IMQDOLUQUKQOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-33(16-13-20-9-8-12-22(29)17-20)26(36)28(14-6-3-7-15-28)37-19-23-18-24(35)34-27(30-23)31-25(32-34)21-10-4-2-5-11-21/h2,4-5,8-12,17-18H,3,6-7,13-16,19H2,1H3,(H,30,31,32).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 46208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).