N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide

C22H24F3N3O4 — CID 123515474

IUPACN-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
SMILESCCc1ccc(Nc2c(C(=O)N3CC(NC(=O)CC(O)CO)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H24F3N3O4/c1-2-12-3-6-18(17(24)7-12)27-21-15(4-5-16(23)20(21)25)22(32)28-9-13(10-28)26-19(31)8-14(30)11-29/h3-7,13-14,27,29-30H,2,8-11H2,1H3,(H,26,31)
InChIKeyRLXIILIOFCGLRC-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.09
Rot. Bonds8

About N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide

N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide (PubChem CID 123515474) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound NameN-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
PubChem CID123515474
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC NameN-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide
SMILESCCc1ccc(Nc2c(C(=O)N3CC(NC(=O)CC(O)CO)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H24F3N3O4/c1-2-12-3-6-18(17(24)7-12)27-21-15(4-5-16(23)20(21)25)22(32)28-9-13(10-28)26-19(31)8-14(30)11-29/h3-7,13-14,27,29-30H,2,8-11H2,1H3,(H,26,31)
InChIKeyRLXIILIOFCGLRC-UHFFFAOYSA-N
XLogP2.09
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide?
The IUPAC name of N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide (CID 123515474) is N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide.
What is the SMILES notation for N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide?
The canonical SMILES for N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide is CCc1ccc(Nc2c(C(=O)N3CC(NC(=O)CC(O)CO)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide?
The InChIKey is RLXIILIOFCGLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-2-12-3-6-18(17(24)7-12)27-21-15(4-5-16(23)20(21)25)22(32)28-9-13(10-28)26-19(31)8-14(30)11-29/h3-7,13-14,27,29-30H,2,8-11H2,1H3,(H,26,31).
What are the key properties of N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide?
N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide has a molecular weight of 451.45 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethyl-2-fluoroanilino)-3,4-difluorobenzoyl]azetidin-3-yl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 123515474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).