2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide

C23H24F2N4O2 — CID 162598210

IUPAC2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCNC[C@H]1c1ccccc1)C2
InChIInChI=1S/C23H24F2N4O2/c1-23(24,25)22(31)28-20(26)15-7-8-16-13-29(21(30)17(16)11-15)19-9-10-27-12-18(19)14-5-3-2-4-6-14/h2-8,11,18-19,27H,9-10,12-13H2,1H3,(H2,26,28,31)/t18-,19-/m0/s1
InChIKeyPDDLCPYLLXIDSF-OALUTQOASA-N
MW426.47 g/mol
LogP2.88
Rot. Bonds4

About 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide

2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide (PubChem CID 162598210) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide
PubChem CID162598210
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCNC[C@H]1c1ccccc1)C2
InChIInChI=1S/C23H24F2N4O2/c1-23(24,25)22(31)28-20(26)15-7-8-16-13-29(21(30)17(16)11-15)19-9-10-27-12-18(19)14-5-3-2-4-6-14/h2-8,11,18-19,27H,9-10,12-13H2,1H3,(H2,26,28,31)/t18-,19-/m0/s1
InChIKeyPDDLCPYLLXIDSF-OALUTQOASA-N
XLogP2.88
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide?
The IUPAC name of 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide (CID 162598210) is 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide is [H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@H]1CCNC[C@H]1c1ccccc1)C2.
What is the InChIKey of 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide?
The InChIKey is PDDLCPYLLXIDSF-OALUTQOASA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-23(24,25)22(31)28-20(26)15-7-8-16-13-29(21(30)17(16)11-15)19-9-10-27-12-18(19)14-5-3-2-4-6-14/h2-8,11,18-19,27H,9-10,12-13H2,1H3,(H2,26,28,31)/t18-,19-/m0/s1.
What are the key properties of 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide?
2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide has a molecular weight of 426.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide is sourced from PubChem (CID 162598210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).