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

C27H28ClN5O3 — CID 46209260

IUPACN-[2-(3-chlorophenyl)ethyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C27H28ClN5O3/c28-21-11-7-8-19(16-21)12-15-29-25(35)27(13-5-2-6-14-27)36-18-22-17-23(34)33-26(30-22)31-24(32-33)20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,29,35)(H,30,31,32)
InChIKeyCLVIDTDVDGZHKM-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.32
Rot. Bonds8

About N-[2-(3-chlorophenyl)ethyl]-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]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46209260) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-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]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46209260
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C27H28ClN5O3/c28-21-11-7-8-19(16-21)12-15-29-25(35)27(13-5-2-6-14-27)36-18-22-17-23(34)33-26(30-22)31-24(32-33)20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,29,35)(H,30,31,32)
InChIKeyCLVIDTDVDGZHKM-UHFFFAOYSA-N
XLogP4.32
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(3-chlorophenyl)ethyl]-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-[2-(3-chlorophenyl)ethyl]-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]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46209260) is N-[2-(3-chlorophenyl)ethyl]-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]-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]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NCCc1cccc(Cl)c1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is CLVIDTDVDGZHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c28-21-11-7-8-19(16-21)12-15-29-25(35)27(13-5-2-6-14-27)36-18-22-17-23(34)33-26(30-22)31-24(32-33)20-9-3-1-4-10-20/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,29,35)(H,30,31,32).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-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]-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 506.01 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-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 46209260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).