(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide

C28H30ClN5O5 — CID 118337327

IUPAC(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2COC[C@H](c3nnc(-c4cc(Cl)ccc4OC(C)C)o3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H30ClN5O5/c1-16(2)38-23-11-10-20(29)13-22(23)27-32-31-26(39-27)19-12-18(14-37-15-19)25(35)30-24-17(3)33(4)34(28(24)36)21-8-6-5-7-9-21/h5-11,13,16,18-19H,12,14-15H2,1-4H3,(H,30,35)/t18-,19-/m1/s1
InChIKeyNFYXIXDPHQLXEN-RTBURBONSA-N
MW552.03 g/mol
LogP4.73
Rot. Bonds7

About (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide

(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide (PubChem CID 118337327) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide
PubChem CID118337327
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2COC[C@H](c3nnc(-c4cc(Cl)ccc4OC(C)C)o3)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H30ClN5O5/c1-16(2)38-23-11-10-20(29)13-22(23)27-32-31-26(39-27)19-12-18(14-37-15-19)25(35)30-24-17(3)33(4)34(28(24)36)21-8-6-5-7-9-21/h5-11,13,16,18-19H,12,14-15H2,1-4H3,(H,30,35)/t18-,19-/m1/s1
InChIKeyNFYXIXDPHQLXEN-RTBURBONSA-N
XLogP4.73
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide?
The IUPAC name of (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide (CID 118337327) is (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide?
The canonical SMILES for (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide is Cc1c(NC(=O)[C@H]2COC[C@H](c3nnc(-c4cc(Cl)ccc4OC(C)C)o3)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide?
The InChIKey is NFYXIXDPHQLXEN-RTBURBONSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-16(2)38-23-11-10-20(29)13-22(23)27-32-31-26(39-27)19-12-18(14-37-15-19)25(35)30-24-17(3)33(4)34(28(24)36)21-8-6-5-7-9-21/h5-11,13,16,18-19H,12,14-15H2,1-4H3,(H,30,35)/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide?
(3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[5-(5-chloro-2-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxane-3-carboxamide is sourced from PubChem (CID 118337327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).