cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate

C28H23F3N2O5 — CID 67307155

IUPACcyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C(=O)OC2CCCC2)C3)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H23F3N2O5/c29-28(30,31)38-23-13-9-18(10-14-23)25(34)32-21-11-7-17(8-12-21)19-5-6-20-16-33(26(35)24(20)15-19)27(36)37-22-3-1-2-4-22/h5-15,22H,1-4,16H2,(H,32,34)
InChIKeySYNKVCCXCUYVRW-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.54
Rot. Bonds5

About cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate

cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate (PubChem CID 67307155) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Namecyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate
PubChem CID67307155
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Namecyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C(=O)OC2CCCC2)C3)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H23F3N2O5/c29-28(30,31)38-23-13-9-18(10-14-23)25(34)32-21-11-7-17(8-12-21)19-5-6-20-16-33(26(35)24(20)15-19)27(36)37-22-3-1-2-4-22/h5-15,22H,1-4,16H2,(H,32,34)
InChIKeySYNKVCCXCUYVRW-UHFFFAOYSA-N
XLogP6.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate?
The IUPAC name of cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate (CID 67307155) is cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate.
What is the SMILES notation for cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate?
The canonical SMILES for cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate is O=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C(=O)OC2CCCC2)C3)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate?
The InChIKey is SYNKVCCXCUYVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c29-28(30,31)38-23-13-9-18(10-14-23)25(34)32-21-11-7-17(8-12-21)19-5-6-20-16-33(26(35)24(20)15-19)27(36)37-22-3-1-2-4-22/h5-15,22H,1-4,16H2,(H,32,34).
What are the key properties of cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate?
cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-oxo-5-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-isoindole-2-carboxylate is sourced from PubChem (CID 67307155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).