(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C32H41F2N5O — CID 69289192

IUPAC(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(c2)CN(CCc2ccc(F)cc2F)C3=O)N2CCN[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C32H41F2N5O/c1-19-17-39(12-10-35-19)31(37-29-15-23-14-27(20(29)2)32(23,3)4)36-25-7-8-26-22(13-25)18-38(30(26)40)11-9-21-5-6-24(33)16-28(21)34/h5-8,13,16,19-20,23,27,29,35H,9-12,14-15,17-18H2,1-4H3,(H,36,37)/t19-,20-,23+,27-,29-/m0/s1
InChIKeyYKUJIABIYJEXBX-BGUHGZOESA-N
MW549.71 g/mol
LogP5.30
Rot. Bonds5

About (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 69289192) has the molecular formula C32H41F2N5O and a molecular weight of 549.71 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID69289192
Molecular FormulaC32H41F2N5O
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@@H]1[C@@H](/N=C(/Nc2ccc3c(c2)CN(CCc2ccc(F)cc2F)C3=O)N2CCN[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C32H41F2N5O/c1-19-17-39(12-10-35-19)31(37-29-15-23-14-27(20(29)2)32(23,3)4)36-25-7-8-26-22(13-25)18-38(30(26)40)11-9-21-5-6-24(33)16-28(21)34/h5-8,13,16,19-20,23,27,29,35H,9-12,14-15,17-18H2,1-4H3,(H,36,37)/t19-,20-,23+,27-,29-/m0/s1
InChIKeyYKUJIABIYJEXBX-BGUHGZOESA-N
XLogP5.30
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 69289192) is (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1[C@@H](/N=C(/Nc2ccc3c(c2)CN(CCc2ccc(F)cc2F)C3=O)N2CCN[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is YKUJIABIYJEXBX-BGUHGZOESA-N. The full InChI is InChI=1S/C32H41F2N5O/c1-19-17-39(12-10-35-19)31(37-29-15-23-14-27(20(29)2)32(23,3)4)36-25-7-8-26-22(13-25)18-38(30(26)40)11-9-21-5-6-24(33)16-28(21)34/h5-8,13,16,19-20,23,27,29,35H,9-12,14-15,17-18H2,1-4H3,(H,36,37)/t19-,20-,23+,27-,29-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 549.71 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-1-oxo-3H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 69289192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).