1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea

C16H20Cl2FN3O4 — CID 156723459

IUPAC1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea
SMILESCN(CC(=O)N1C[C@@H](c2c(O)ccc(Cl)c2Cl)C[C@H]1F)C(=O)NCCO
InChIInChI=1S/C16H20Cl2FN3O4/c1-21(16(26)20-4-5-23)8-13(25)22-7-9(6-12(22)19)14-11(24)3-2-10(17)15(14)18/h2-3,9,12,23-24H,4-8H2,1H3,(H,20,26)/t9-,12-/m0/s1
InChIKeyNYENSMCBIWWLBW-CABZTGNLSA-N
MW408.26 g/mol
LogP1.94
Rot. Bonds5

About 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea

1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea (PubChem CID 156723459) has the molecular formula C16H20Cl2FN3O4 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea
PubChem CID156723459
Molecular FormulaC16H20Cl2FN3O4
Molecular Weight408.26 g/mol
Exact Mass407.08
IUPAC Name1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea
SMILESCN(CC(=O)N1C[C@@H](c2c(O)ccc(Cl)c2Cl)C[C@H]1F)C(=O)NCCO
InChIInChI=1S/C16H20Cl2FN3O4/c1-21(16(26)20-4-5-23)8-13(25)22-7-9(6-12(22)19)14-11(24)3-2-10(17)15(14)18/h2-3,9,12,23-24H,4-8H2,1H3,(H,20,26)/t9-,12-/m0/s1
InChIKeyNYENSMCBIWWLBW-CABZTGNLSA-N
XLogP1.94
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea (CID 156723459) is 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea is CN(CC(=O)N1C[C@@H](c2c(O)ccc(Cl)c2Cl)C[C@H]1F)C(=O)NCCO.
What is the InChIKey of 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea?
The InChIKey is NYENSMCBIWWLBW-CABZTGNLSA-N. The full InChI is InChI=1S/C16H20Cl2FN3O4/c1-21(16(26)20-4-5-23)8-13(25)22-7-9(6-12(22)19)14-11(24)3-2-10(17)15(14)18/h2-3,9,12,23-24H,4-8H2,1H3,(H,20,26)/t9-,12-/m0/s1.
What are the key properties of 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea?
1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea has a molecular weight of 408.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4R)-4-(2,3-dichloro-6-hydroxyphenyl)-2-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 156723459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).