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

C23H22F2N4O4 — CID 71693690

IUPAC3,5-difluoro-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)c3cc(F)cc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22F2N4O4/c1-28-7-6-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-4-18(5-3-14)27-23(32)15-8-16(24)10-17(25)9-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1
InChIKeyXTKVVQPUOGTKOZ-DENIHFKCSA-N
MW456.45 g/mol
LogP2.41
Rot. Bonds6

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

3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (PubChem CID 71693690) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide
PubChem CID71693690
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name3,5-difluoro-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)c3cc(F)cc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22F2N4O4/c1-28-7-6-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-4-18(5-3-14)27-23(32)15-8-16(24)10-17(25)9-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1
InChIKeyXTKVVQPUOGTKOZ-DENIHFKCSA-N
XLogP2.41
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide (CID 71693690) is 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The canonical SMILES for 3,5-difluoro-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)c3cc(F)cc(F)c3)cc2)[C@H]1CO.
What is the InChIKey of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
The InChIKey is XTKVVQPUOGTKOZ-DENIHFKCSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-28-7-6-26-20(28)11-29-19(12-30)22(33-13-21(29)31)14-2-4-18(5-3-14)27-23(32)15-8-16(24)10-17(25)9-15/h2-10,19,22,30H,11-13H2,1H3,(H,27,32)/t19-,22-/m1/s1.
What are the key properties of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide?
3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide has a molecular weight of 456.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]benzamide is sourced from PubChem (CID 71693690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).