1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea

C22H24F3IN4O4 — CID 69104005

IUPAC1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea
SMILESCN(C(=O)NCCCC(O)O)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C22H24F3IN4O4/c1-29(22(34)27-8-2-3-18(31)32)13-10-30(11-13)21(33)14-5-6-15(23)19(25)20(14)28-17-7-4-12(26)9-16(17)24/h4-7,9,13,18,28,31-32H,2-3,8,10-11H2,1H3,(H,27,34)
InChIKeyMRCMJEMZTVRBFE-UHFFFAOYSA-N
MW592.36 g/mol
LogP3.01
Rot. Bonds8

About 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea

1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea (PubChem CID 69104005) has the molecular formula C22H24F3IN4O4 and a molecular weight of 592.36 g/mol. Its IUPAC name is 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea
PubChem CID69104005
Molecular FormulaC22H24F3IN4O4
Molecular Weight592.36 g/mol
Exact Mass592.08
IUPAC Name1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea
SMILESCN(C(=O)NCCCC(O)O)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C22H24F3IN4O4/c1-29(22(34)27-8-2-3-18(31)32)13-10-30(11-13)21(33)14-5-6-15(23)19(25)20(14)28-17-7-4-12(26)9-16(17)24/h4-7,9,13,18,28,31-32H,2-3,8,10-11H2,1H3,(H,27,34)
InChIKeyMRCMJEMZTVRBFE-UHFFFAOYSA-N
XLogP3.01
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.36
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea?
The IUPAC name of 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea (CID 69104005) is 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea.
What is the SMILES notation for 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea?
The canonical SMILES for 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea is CN(C(=O)NCCCC(O)O)C1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea?
The InChIKey is MRCMJEMZTVRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3IN4O4/c1-29(22(34)27-8-2-3-18(31)32)13-10-30(11-13)21(33)14-5-6-15(23)19(25)20(14)28-17-7-4-12(26)9-16(17)24/h4-7,9,13,18,28,31-32H,2-3,8,10-11H2,1H3,(H,27,34).
What are the key properties of 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea?
1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea has a molecular weight of 592.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]-3-(4,4-dihydroxybutyl)-1-methylurea is sourced from PubChem (CID 69104005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).