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

C28H28ClN5O3 — CID 58448115

IUPACN-[1-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NC1(c2cccc(Cl)c2)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H28ClN5O3/c29-21-11-7-10-20(16-21)27(14-15-27)32-25(36)28(12-5-2-6-13-28)37-18-22-17-23(35)34-26(30-22)31-24(33-34)19-8-3-1-4-9-19/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,32,36)(H,30,31,33)
InChIKeyWKHZHRXYCLXYFV-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.76
Rot. Bonds7

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

N-[1-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 58448115) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)cyclopropyl]-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-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID58448115
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC NameN-[1-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NC1(c2cccc(Cl)c2)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C28H28ClN5O3/c29-21-11-7-10-20(16-21)27(14-15-27)32-25(36)28(12-5-2-6-13-28)37-18-22-17-23(35)34-26(30-22)31-24(33-34)19-8-3-1-4-9-19/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,32,36)(H,30,31,33)
InChIKeyWKHZHRXYCLXYFV-UHFFFAOYSA-N
XLogP4.76
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)cyclopropyl]-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-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 58448115) is N-[1-(3-chlorophenyl)cyclopropyl]-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-(3-chlorophenyl)cyclopropyl]-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-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NC1(c2cccc(Cl)c2)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[1-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is WKHZHRXYCLXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-21-11-7-10-20(16-21)27(14-15-27)32-25(36)28(12-5-2-6-13-28)37-18-22-17-23(35)34-26(30-22)31-24(33-34)19-8-3-1-4-9-19/h1,3-4,7-11,16-17H,2,5-6,12-15,18H2,(H,32,36)(H,30,31,33).
What are the key properties of N-[1-(3-chlorophenyl)cyclopropyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[1-(3-chlorophenyl)cyclopropyl]-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, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)cyclopropyl]-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 58448115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).