3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide

C23H22ClFN4O4 — CID 71693691

IUPAC3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22ClFN4O4/c1-28-9-8-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-5-16(6-3-14)27-23(32)15-4-7-18(25)17(24)10-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1
InChIKeyJBLZKZFDWZCRIE-DENIHFKCSA-N
MW472.90 g/mol
LogP2.93
Rot. Bonds6

About 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide

3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (PubChem CID 71693691) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
PubChem CID71693691
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22ClFN4O4/c1-28-9-8-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-5-16(6-3-14)27-23(32)15-4-7-18(25)17(24)10-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1
InChIKeyJBLZKZFDWZCRIE-DENIHFKCSA-N
XLogP2.93
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (CID 71693691) is 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)[C@H]1CO.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The InChIKey is JBLZKZFDWZCRIE-DENIHFKCSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-28-9-8-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-5-16(6-3-14)27-23(32)15-4-7-18(25)17(24)10-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide has a molecular weight of 472.90 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide is sourced from PubChem (CID 71693691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).