N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C28H28ClN5O3 — CID 46208923

IUPACN-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NC1CCc2c(Cl)cccc21)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H28ClN5O3/c29-22-11-7-10-21-20(22)12-13-23(21)31-26(36)28(14-5-2-6-15-28)37-17-19-16-24(35)34-27(30-19)32-25(33-34)18-8-3-1-4-9-18/h1,3-4,7-11,16,23H,2,5-6,12-15,17H2,(H,31,36)(H,30,32,33)
InChIKeyILDFUELUHLXUHK-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.76
Rot. Bonds6

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

N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46208923) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46208923
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC NameN-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NC1CCc2c(Cl)cccc21)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H28ClN5O3/c29-22-11-7-10-21-20(22)12-13-23(21)31-26(36)28(14-5-2-6-15-28)37-17-19-16-24(35)34-27(30-19)32-25(33-34)18-8-3-1-4-9-18/h1,3-4,7-11,16,23H,2,5-6,12-15,17H2,(H,31,36)(H,30,32,33)
InChIKeyILDFUELUHLXUHK-UHFFFAOYSA-N
XLogP4.76
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-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-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46208923) is N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-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-(4-chloro-2,3-dihydro-1H-inden-1-yl)-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-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NC1CCc2c(Cl)cccc21)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is ILDFUELUHLXUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-22-11-7-10-21-20(22)12-13-23(21)31-26(36)28(14-5-2-6-15-28)37-17-19-16-24(35)34-27(30-19)32-25(33-34)18-8-3-1-4-9-18/h1,3-4,7-11,16,23H,2,5-6,12-15,17H2,(H,31,36)(H,30,32,33).
What are the key properties of N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-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 518.02 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-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 46208923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).