N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide

C21H21F2N3O4 — CID 88973971

IUPACN-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](CCc1cc(F)cc(F)c1)NC(=O)NC=O)C2
InChIInChI=1S/C21H21F2N3O4/c1-30-18-5-3-14-10-26(20(28)19(14)9-18)11-17(25-21(29)24-12-27)4-2-13-6-15(22)8-16(23)7-13/h3,5-9,12,17H,2,4,10-11H2,1H3,(H2,24,25,27,29)/t17-/m1/s1
InChIKeyQBSZZKJGUCEGAA-QGZVFWFLSA-N
MW417.41 g/mol
LogP2.39
Rot. Bonds8

About N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide

N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide (PubChem CID 88973971) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide.

Molecular Properties

Compound NameN-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
PubChem CID88973971
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@H](CCc1cc(F)cc(F)c1)NC(=O)NC=O)C2
InChIInChI=1S/C21H21F2N3O4/c1-30-18-5-3-14-10-26(20(28)19(14)9-18)11-17(25-21(29)24-12-27)4-2-13-6-15(22)8-16(23)7-13/h3,5-9,12,17H,2,4,10-11H2,1H3,(H2,24,25,27,29)/t17-/m1/s1
InChIKeyQBSZZKJGUCEGAA-QGZVFWFLSA-N
XLogP2.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
N-[[(2R)-4-(4,5-difluoro-2-methoxyphenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180289
N-[[(1R)-1-(3-chloro-4-hydroxyphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 89205593
N-[[(2S)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-oxobutan-2-yl]carbamoyl]formamide
CID 88568173
1-[4-[(1R)-1-(formylcarbamoylamino)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]phenyl]cyclopropane-1-carboxamide
CID 88570087
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(2-propan-2-ylphenyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039899
N-[[(2R)-4-(5-chloro-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039683
N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039888
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(6-pyrimidin-5-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89180376
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039812
N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 91201219
N-[[(1R)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-[4-[5-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]ethyl]carbamoyl]formamide
CID 88973858

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide (CID 88973971) is N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide is COc1ccc2c(c1)C(=O)N(C[C@@H](CCc1cc(F)cc(F)c1)NC(=O)NC=O)C2.
What is the InChIKey of N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide?
The InChIKey is QBSZZKJGUCEGAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-30-18-5-3-14-10-26(20(28)19(14)9-18)11-17(25-21(29)24-12-27)4-2-13-6-15(22)8-16(23)7-13/h3,5-9,12,17H,2,4,10-11H2,1H3,(H2,24,25,27,29)/t17-/m1/s1.
What are the key properties of N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide?
N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide has a molecular weight of 417.41 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88973971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).