cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide

C27H28ClN5O4 — CID 118337302

IUPACcis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)Nc3c(C)[nH]n(-c4ccccc4)c3=O)C2)o1
InChIInChI=1S/C27H28ClN5O4/c1-3-36-22-13-12-19(28)15-21(22)26-31-30-25(37-26)18-9-7-8-17(14-18)24(34)29-23-16(2)32-33(27(23)35)20-10-5-4-6-11-20/h4-6,10-13,15,17-18,32H,3,7-9,14H2,1-2H3,(H,29,34)/t17-,18+/m1/s1
InChIKeyZWOYZPBEJBFDKM-MSOLQXFVSA-N
MW522.01 g/mol
LogP5.49
Rot. Bonds7

About cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide

cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 118337302) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide
PubChem CID118337302
Molecular FormulaC27H28ClN5O4
Molecular Weight522.01 g/mol
Exact Mass521.18
IUPAC Namecis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide
SMILESCCOc1ccc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)Nc3c(C)[nH]n(-c4ccccc4)c3=O)C2)o1
InChIInChI=1S/C27H28ClN5O4/c1-3-36-22-13-12-19(28)15-21(22)26-31-30-25(37-26)18-9-7-8-17(14-18)24(34)29-23-16(2)32-33(27(23)35)20-10-5-4-6-11-20/h4-6,10-13,15,17-18,32H,3,7-9,14H2,1-2H3,(H,29,34)/t17-,18+/m1/s1
InChIKeyZWOYZPBEJBFDKM-MSOLQXFVSA-N
XLogP5.49
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide (CID 118337302) is cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide is CCOc1ccc(Cl)cc1-c1nnc([C@H]2CCC[C@@H](C(=O)Nc3c(C)[nH]n(-c4ccccc4)c3=O)C2)o1.
What is the InChIKey of cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide?
The InChIKey is ZWOYZPBEJBFDKM-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-3-36-22-13-12-19(28)15-21(22)26-31-30-25(37-26)18-9-7-8-17(14-18)24(34)29-23-16(2)32-33(27(23)35)20-10-5-4-6-11-20/h4-6,10-13,15,17-18,32H,3,7-9,14H2,1-2H3,(H,29,34)/t17-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide?
cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[5-(5-chloro-2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 118337302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).