N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide

C26H29F2N3O6 — CID 90701667

IUPACN-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(=O)N2CCOCC2)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C26H29F2N3O6/c1-3-36-22-13-17(7-8-21(22)37-26(27)28)20(14-23(33)30-9-11-35-12-10-30)31-15-18-5-4-6-19(29-16(2)32)24(18)25(31)34/h4-8,13,15,20,26,34H,3,9-12,14H2,1-2H3,(H,29,32)
InChIKeyWYEBBFSSCGBLTB-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.14
Rot. Bonds9

About N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide

N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide (PubChem CID 90701667) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide
PubChem CID90701667
Molecular FormulaC26H29F2N3O6
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC NameN-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(=O)N2CCOCC2)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F
InChIInChI=1S/C26H29F2N3O6/c1-3-36-22-13-17(7-8-21(22)37-26(27)28)20(14-23(33)30-9-11-35-12-10-30)31-15-18-5-4-6-19(29-16(2)32)24(18)25(31)34/h4-8,13,15,20,26,34H,3,9-12,14H2,1-2H3,(H,29,32)
InChIKeyWYEBBFSSCGBLTB-UHFFFAOYSA-N
XLogP4.14
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide (CID 90701667) is N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide is CCOc1cc(C(CC(=O)N2CCOCC2)n2cc3cccc(NC(C)=O)c3c2O)ccc1OC(F)F.
What is the InChIKey of N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide?
The InChIKey is WYEBBFSSCGBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-3-36-22-13-17(7-8-21(22)37-26(27)28)20(14-23(33)30-9-11-35-12-10-30)31-15-18-5-4-6-19(29-16(2)32)24(18)25(31)34/h4-8,13,15,20,26,34H,3,9-12,14H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide?
N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide has a molecular weight of 517.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-morpholin-4-yl-3-oxopropyl]-3-hydroxyisoindol-4-yl]acetamide is sourced from PubChem (CID 90701667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).