4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide

C23H21F2IN4O3 — CID 58145950

IUPAC4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1
InChIInChI=1S/C23H21F2IN4O3/c24-16-9-15(8-14-3-4-17(26)11-19(14)25)21(22(27)31)20(10-16)33-12-18-2-1-6-30(18)23(32)29-7-5-28-13-29/h3-5,7,9-11,13,18H,1-2,6,8,12H2,(H2,27,31)/t18-/m1/s1
InChIKeyRXYISNRGGQQSHZ-GOSISDBHSA-N
MW566.35 g/mol
LogP3.97
Rot. Bonds6

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide (PubChem CID 58145950) has the molecular formula C23H21F2IN4O3 and a molecular weight of 566.35 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
PubChem CID58145950
Molecular FormulaC23H21F2IN4O3
Molecular Weight566.35 g/mol
Exact Mass566.06
IUPAC Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1
InChIInChI=1S/C23H21F2IN4O3/c24-16-9-15(8-14-3-4-17(26)11-19(14)25)21(22(27)31)20(10-16)33-12-18-2-1-6-30(18)23(32)29-7-5-28-13-29/h3-5,7,9-11,13,18H,1-2,6,8,12H2,(H2,27,31)/t18-/m1/s1
InChIKeyRXYISNRGGQQSHZ-GOSISDBHSA-N
XLogP3.97
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide (CID 58145950) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide is NC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1.
What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The InChIKey is RXYISNRGGQQSHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F2IN4O3/c24-16-9-15(8-14-3-4-17(26)11-19(14)25)21(22(27)31)20(10-16)33-12-18-2-1-6-30(18)23(32)29-7-5-28-13-29/h3-5,7,9-11,13,18H,1-2,6,8,12H2,(H2,27,31)/t18-/m1/s1.
What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 566.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 58145950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).