2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one

C27H32FN3O5 — CID 123535899

IUPAC2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC(C)CC(Cc1ccc(F)c(C#N)c1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C24H26FN3O3.C3H6O2/c1-16(2)11-18(12-17-3-8-22(25)19(13-17)14-26)24(30)27-20-4-6-21(7-5-20)28-9-10-31-15-23(28)29;1-3(5)2-4/h3-8,13,16,18H,9-12,15H2,1-2H3,(H,27,30);4H,2H2,1H3
InChIKeyMKFIFQLPQILDOQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.47
Rot. Bonds8

About 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one

2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one (PubChem CID 123535899) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one
PubChem CID123535899
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC(C)CC(Cc1ccc(F)c(C#N)c1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C24H26FN3O3.C3H6O2/c1-16(2)11-18(12-17-3-8-22(25)19(13-17)14-26)24(30)27-20-4-6-21(7-5-20)28-9-10-31-15-23(28)29;1-3(5)2-4/h3-8,13,16,18H,9-12,15H2,1-2H3,(H,27,30);4H,2H2,1H3
InChIKeyMKFIFQLPQILDOQ-UHFFFAOYSA-N
XLogP3.47
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one (CID 123535899) is 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one is CC(=O)CO.CC(C)CC(Cc1ccc(F)c(C#N)c1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one?
The InChIKey is MKFIFQLPQILDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3.C3H6O2/c1-16(2)11-18(12-17-3-8-22(25)19(13-17)14-26)24(30)27-20-4-6-21(7-5-20)28-9-10-31-15-23(28)29;1-3(5)2-4/h3-8,13,16,18H,9-12,15H2,1-2H3,(H,27,30);4H,2H2,1H3.
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one?
2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one has a molecular weight of 497.57 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methyl]-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide;1-hydroxypropan-2-one is sourced from PubChem (CID 123535899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).