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

C30H32ClN5O3 — CID 58448124

IUPACN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C30H32ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10-13,18H,3,8-9,14-17,19-20H2,1H3,(H,32,33,34)
InChIKeyVOAGTHPNPJEESR-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.15
Rot. Bonds8

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

N-[[1-(2-chlorophenyl)cyclopropyl]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 58448124) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)cyclopropyl]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-[[1-(2-chlorophenyl)cyclopropyl]methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID58448124
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC NameN-[[1-(2-chlorophenyl)cyclopropyl]methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C30H32ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10-13,18H,3,8-9,14-17,19-20H2,1H3,(H,32,33,34)
InChIKeyVOAGTHPNPJEESR-UHFFFAOYSA-N
XLogP5.15
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)cyclopropyl]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-[[1-(2-chlorophenyl)cyclopropyl]methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 58448124) is N-[[1-(2-chlorophenyl)cyclopropyl]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-[[1-(2-chlorophenyl)cyclopropyl]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-[[1-(2-chlorophenyl)cyclopropyl]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(CC1(c2ccccc2Cl)CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[[1-(2-chlorophenyl)cyclopropyl]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 VOAGTHPNPJEESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-35(20-29(16-17-29)23-12-6-7-13-24(23)31)27(38)30(14-8-3-9-15-30)39-19-22-18-25(37)36-28(32-22)33-26(34-36)21-10-4-2-5-11-21/h2,4-7,10-13,18H,3,8-9,14-17,19-20H2,1H3,(H,32,33,34).
What are the key properties of N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[[1-(2-chlorophenyl)cyclopropyl]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 546.07 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)cyclopropyl]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 58448124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).