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

C30H32ClN5O3 — CID 46208925

IUPACN-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CCC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C30H32ClN5O3/c31-23-12-10-22(11-13-23)29(14-7-15-29)20-32-27(38)30(16-5-2-6-17-30)39-19-24-18-25(37)36-28(33-24)34-26(35-36)21-8-3-1-4-9-21/h1,3-4,8-13,18H,2,5-7,14-17,19-20H2,(H,32,38)(H,33,34,35)
InChIKeyLAJJAHZPMGDDBR-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.20
Rot. Bonds8

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

N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46208925) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclobutyl]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-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46208925
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC NameN-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CCC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C30H32ClN5O3/c31-23-12-10-22(11-13-23)29(14-7-15-29)20-32-27(38)30(16-5-2-6-17-30)39-19-24-18-25(37)36-28(33-24)34-26(35-36)21-8-3-1-4-9-21/h1,3-4,8-13,18H,2,5-7,14-17,19-20H2,(H,32,38)(H,33,34,35)
InChIKeyLAJJAHZPMGDDBR-UHFFFAOYSA-N
XLogP5.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclobutyl]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-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46208925) is N-[[1-(4-chlorophenyl)cyclobutyl]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-[[1-(4-chlorophenyl)cyclobutyl]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-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NCC1(c2ccc(Cl)cc2)CCC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is LAJJAHZPMGDDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c31-23-12-10-22(11-13-23)29(14-7-15-29)20-32-27(38)30(16-5-2-6-17-30)39-19-24-18-25(37)36-28(33-24)34-26(35-36)21-8-3-1-4-9-21/h1,3-4,8-13,18H,2,5-7,14-17,19-20H2,(H,32,38)(H,33,34,35).
What are the key properties of N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[[1-(4-chlorophenyl)cyclobutyl]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 546.07 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclobutyl]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 46208925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).