1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide

C23H27ClF2N4O7 — CID 22977480

IUPAC1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)C1CC(F)(F)CN1C(=O)C(C)NC(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C23H27ClF2N4O7/c1-4-36-22-16(8-18(32)37-22)29-20(34)17-9-23(25,26)10-30(17)21(35)11(2)27-19(33)13-5-6-15(14(24)7-13)28-12(3)31/h5-7,11,16-17,22H,4,8-10H2,1-3H3,(H,27,33)(H,28,31)(H,29,34)
InChIKeyFUOHLDQYOSSMQA-UHFFFAOYSA-N
MW544.94 g/mol
LogP1.45
Rot. Bonds8

About 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide

1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 22977480) has the molecular formula C23H27ClF2N4O7 and a molecular weight of 544.94 g/mol. Its IUPAC name is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID22977480
Molecular FormulaC23H27ClF2N4O7
Molecular Weight544.94 g/mol
Exact Mass544.15
IUPAC Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
SMILESCCOC1OC(=O)CC1NC(=O)C1CC(F)(F)CN1C(=O)C(C)NC(=O)c1ccc(NC(C)=O)c(Cl)c1
InChIInChI=1S/C23H27ClF2N4O7/c1-4-36-22-16(8-18(32)37-22)29-20(34)17-9-23(25,26)10-30(17)21(35)11(2)27-19(33)13-5-6-15(14(24)7-13)28-12(3)31/h5-7,11,16-17,22H,4,8-10H2,1-3H3,(H,27,33)(H,28,31)(H,29,34)
InChIKeyFUOHLDQYOSSMQA-UHFFFAOYSA-N
XLogP1.45
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.94
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (CID 22977480) is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide is CCOC1OC(=O)CC1NC(=O)C1CC(F)(F)CN1C(=O)C(C)NC(=O)c1ccc(NC(C)=O)c(Cl)c1.
What is the InChIKey of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is FUOHLDQYOSSMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N4O7/c1-4-36-22-16(8-18(32)37-22)29-20(34)17-9-23(25,26)10-30(17)21(35)11(2)27-19(33)13-5-6-15(14(24)7-13)28-12(3)31/h5-7,11,16-17,22H,4,8-10H2,1-3H3,(H,27,33)(H,28,31)(H,29,34).
What are the key properties of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 544.94 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-ethoxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 22977480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).