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

C32H41F2N5O — CID 69289297

IUPAC(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN[C@@H](C)C1)N(c1ccc2c(c1)C(=O)N(CCc1ccc(F)cc1F)C2)[C@H]1C[C@@H]2C[C@@H]([C@H]1C)C2(C)C
InChIInChI=1S/C32H41F2N5O/c1-19-17-38(12-10-36-19)31(35)39(29-14-23-13-27(20(29)2)32(23,3)4)25-8-6-22-18-37(30(40)26(22)16-25)11-9-21-5-7-24(33)15-28(21)34/h5-8,15-16,19-20,23,27,29,35-36H,9-14,17-18H2,1-4H3/b35-31+/t19-,20+,23-,27-,29-/m0/s1
InChIKeyRIFFIEIUWNCGHX-RZBUVOTOSA-N
MW549.71 g/mol
LogP5.27
Rot. Bonds5

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

(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 69289297) 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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID69289297
Molecular FormulaC32H41F2N5O
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN[C@@H](C)C1)N(c1ccc2c(c1)C(=O)N(CCc1ccc(F)cc1F)C2)[C@H]1C[C@@H]2C[C@@H]([C@H]1C)C2(C)C
InChIInChI=1S/C32H41F2N5O/c1-19-17-38(12-10-36-19)31(35)39(29-14-23-13-27(20(29)2)32(23,3)4)25-8-6-22-18-37(30(40)26(22)16-25)11-9-21-5-7-24(33)15-28(21)34/h5-8,15-16,19-20,23,27,29,35-36H,9-14,17-18H2,1-4H3/b35-31+/t19-,20+,23-,27-,29-/m0/s1
InChIKeyRIFFIEIUWNCGHX-RZBUVOTOSA-N
XLogP5.27
TPSA62.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.27
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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 69289297) is (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is [H]/N=C(\N1CCN[C@@H](C)C1)N(c1ccc2c(c1)C(=O)N(CCc1ccc(F)cc1F)C2)[C@H]1C[C@@H]2C[C@@H]([C@H]1C)C2(C)C.
What is the InChIKey of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is RIFFIEIUWNCGHX-RZBUVOTOSA-N. The full InChI is InChI=1S/C32H41F2N5O/c1-19-17-38(12-10-36-19)31(35)39(29-14-23-13-27(20(29)2)32(23,3)4)25-8-6-22-18-37(30(40)26(22)16-25)11-9-21-5-7-24(33)15-28(21)34/h5-8,15-16,19-20,23,27,29,35-36H,9-14,17-18H2,1-4H3/b35-31+/t19-,20+,23-,27-,29-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 549.71 g/mol, XLogP of 5.27, 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]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 69289297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).