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

C24H23F3N4O4 — CID 71693685

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO
InChIInChI=1S/C24H23F3N4O4/c1-30-11-10-28-20(30)12-31-19(13-32)22(35-14-21(31)33)15-4-8-18(9-5-15)29-23(34)16-2-6-17(7-3-16)24(25,26)27/h2-11,19,22,32H,12-14H2,1H3,(H,29,34)/t19-,22-/m1/s1
InChIKeyAKNCKYLQVJIYDS-DENIHFKCSA-N
MW488.47 g/mol
LogP3.15
Rot. Bonds6

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

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 71693685) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID71693685
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO
InChIInChI=1S/C24H23F3N4O4/c1-30-11-10-28-20(30)12-31-19(13-32)22(35-14-21(31)33)15-4-8-18(9-5-15)29-23(34)16-2-6-17(7-3-16)24(25,26)27/h2-11,19,22,32H,12-14H2,1H3,(H,29,34)/t19-,22-/m1/s1
InChIKeyAKNCKYLQVJIYDS-DENIHFKCSA-N
XLogP3.15
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 71693685) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide is Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[C@H]1CO.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is AKNCKYLQVJIYDS-DENIHFKCSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-30-11-10-28-20(30)12-31-19(13-32)22(35-14-21(31)33)15-4-8-18(9-5-15)29-23(34)16-2-6-17(7-3-16)24(25,26)27/h2-11,19,22,32H,12-14H2,1H3,(H,29,34)/t19-,22-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 488.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 71693685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).