4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide

C24H21ClF2N4O3 — CID 162611440

IUPAC4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2N4O3/c25-16-9-7-13(8-10-16)21(32)28-18-3-1-2-4-19(18)31-12-15-6-5-14(11-17(15)24(31)33)22-29-30-23(34-22)20(26)27/h5-11,18-20H,1-4,12H2,(H,28,32)/t18-,19?/m1/s1
InChIKeyOKZVNVVKLRLHFM-MRTLOADZSA-N
MW486.91 g/mol
LogP5.02
Rot. Bonds5

About 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide

4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide (PubChem CID 162611440) has the molecular formula C24H21ClF2N4O3 and a molecular weight of 486.91 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide
PubChem CID162611440
Molecular FormulaC24H21ClF2N4O3
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF2N4O3/c25-16-9-7-13(8-10-16)21(32)28-18-3-1-2-4-19(18)31-12-15-6-5-14(11-17(15)24(31)33)22-29-30-23(34-22)20(26)27/h5-11,18-20H,1-4,12H2,(H,28,32)/t18-,19?/m1/s1
InChIKeyOKZVNVVKLRLHFM-MRTLOADZSA-N
XLogP5.02
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide (CID 162611440) is 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide is O=C(N[C@@H]1CCCCC1N1Cc2ccc(-c3nnc(C(F)F)o3)cc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide?
The InChIKey is OKZVNVVKLRLHFM-MRTLOADZSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3/c25-16-9-7-13(8-10-16)21(32)28-18-3-1-2-4-19(18)31-12-15-6-5-14(11-17(15)24(31)33)22-29-30-23(34-22)20(26)27/h5-11,18-20H,1-4,12H2,(H,28,32)/t18-,19?/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide?
4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide has a molecular weight of 486.91 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]benzamide is sourced from PubChem (CID 162611440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).