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

C27H28ClN5O3 — CID 46207686

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C27H28ClN5O3/c1-32(17-19-9-8-12-21(28)15-19)25(35)27(13-6-3-7-14-27)36-18-22-16-23(34)33-26(29-22)30-24(31-33)20-10-4-2-5-11-20/h2,4-5,8-12,15-16H,3,6-7,13-14,17-18H2,1H3,(H,29,30,31)
InChIKeyASCQDPUKNNSZOM-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.62
Rot. Bonds7

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

N-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46207686) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46207686
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C27H28ClN5O3/c1-32(17-19-9-8-12-21(28)15-19)25(35)27(13-6-3-7-14-27)36-18-22-16-23(34)33-26(29-22)30-24(31-33)20-10-4-2-5-11-20/h2,4-5,8-12,15-16H,3,6-7,13-14,17-18H2,1H3,(H,29,30,31)
InChIKeyASCQDPUKNNSZOM-UHFFFAOYSA-N
XLogP4.62
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46207686) is N-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is CN(Cc1cccc(Cl)c1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-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 ASCQDPUKNNSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-32(17-19-9-8-12-21(28)15-19)25(35)27(13-6-3-7-14-27)36-18-22-16-23(34)33-26(29-22)30-24(31-33)20-10-4-2-5-11-20/h2,4-5,8-12,15-16H,3,6-7,13-14,17-18H2,1H3,(H,29,30,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[(3-chlorophenyl)methyl]-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 506.01 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-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 46207686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).