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

C29H30ClN5O3 — CID 46209259

IUPACN-[[1-(4-chlorophenyl)cyclopropyl]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)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C29H30ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3-4,7-12,17H,2,5-6,13-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyZYKJHCKLQXTQOX-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.81
Rot. Bonds8

About N-[[1-(4-chlorophenyl)cyclopropyl]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)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46209259) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopropyl]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)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46209259
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC NameN-[[1-(4-chlorophenyl)cyclopropyl]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)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C29H30ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3-4,7-12,17H,2,5-6,13-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyZYKJHCKLQXTQOX-UHFFFAOYSA-N
XLogP4.81
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.81
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)cyclopropyl]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)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46209259) is N-[[1-(4-chlorophenyl)cyclopropyl]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)cyclopropyl]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)cyclopropyl]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)CC1)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is ZYKJHCKLQXTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3-4,7-12,17H,2,5-6,13-16,18-19H2,(H,31,37)(H,32,33,34).
What are the key properties of N-[[1-(4-chlorophenyl)cyclopropyl]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)cyclopropyl]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 532.04 g/mol, XLogP of 4.81, 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)cyclopropyl]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 46209259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).