3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C24H34FN5O2 — CID 178161496

IUPAC3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1ccc(N2CC[C@@H](CC3CCNCC3)C(F)C2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34FN5O2/c1-27-21-13-17(2-3-18(21)23(26)19-4-5-22(31)29-24(19)32)30-11-8-16(20(25)14-30)12-15-6-9-28-10-7-15/h2-3,13,15-16,19-20,26-28H,4-12,14H2,1H3,(H,29,31,32)/b26-23-/t16-,19?,20?/m0/s1
InChIKeyTWSWMFAJBCYKNP-GZFRANNKSA-N
MW443.57 g/mol
LogP2.70
Rot. Bonds6

About 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 178161496) has the molecular formula C24H34FN5O2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
PubChem CID178161496
Molecular FormulaC24H34FN5O2
Molecular Weight443.57 g/mol
Exact Mass443.27
IUPAC Name3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1ccc(N2CC[C@@H](CC3CCNCC3)C(F)C2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C24H34FN5O2/c1-27-21-13-17(2-3-18(21)23(26)19-4-5-22(31)29-24(19)32)30-11-8-16(20(25)14-30)12-15-6-9-28-10-7-15/h2-3,13,15-16,19-20,26-28H,4-12,14H2,1H3,(H,29,31,32)/b26-23-/t16-,19?,20?/m0/s1
InChIKeyTWSWMFAJBCYKNP-GZFRANNKSA-N
XLogP2.70
TPSA97.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 178161496) is 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1ccc(N2CC[C@@H](CC3CCNCC3)C(F)C2)cc1NC)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The InChIKey is TWSWMFAJBCYKNP-GZFRANNKSA-N. The full InChI is InChI=1S/C24H34FN5O2/c1-27-21-13-17(2-3-18(21)23(26)19-4-5-22(31)29-24(19)32)30-11-8-16(20(25)14-30)12-15-6-9-28-10-7-15/h2-3,13,15-16,19-20,26-28H,4-12,14H2,1H3,(H,29,31,32)/b26-23-/t16-,19?,20?/m0/s1.
What are the key properties of 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 443.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 178161496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).