N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane

C39H55F4N5O3 — CID 144948019

About N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane

N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane (PubChem CID 144948019) has the molecular formula C39H55F4N5O3 and a molecular weight of 717.89 g/mol. Its IUPAC name is N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane.

Molecular Properties

• Compound Name: N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane
• PubChem CID: 144948019
• Molecular Formula: C39H55F4N5O3
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.42
• IUPAC Name: N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane
• SMILES: CC.CF.FCF.[H]/N=C(/C=C\C(=N\[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CCN(C4CCCC4)CC3)c(F)cc2CN2CCCC2=O)cc1
• InChI: InChI=1S/C35H44FN5O3.C2H6.CH2F2.CH3F/c1-23(2)31(37)13-14-32(38)24-9-11-28(12-10-24)44-33-21-29(30(36)20-25(33)22-41-17-5-8-34(41)42)35(43)39-26-15-18-40(19-16-26)27-6-3-4-7-27;1-2;2-1-3;1-2/h9-14,20-21,23,26-27,37-38H,3-8,15-19,22H2,1-2H3,(H,39,43);1-2H3;1H2;1H3/b14-13-,37-31-,38-32-
• InChIKey: FFWWVXAEDKVAFP-YAOBUKSYSA-N
• XLogP: 8.97
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane?

The IUPAC name of N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane (CID 144948019) is N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane.

What is the SMILES notation for N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane?

The canonical SMILES for N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane is CC.CF.FCF.[H]/N=C(/C=C\C(=N\[H])C(C)C)c1ccc(Oc2cc(C(=O)NC3CCN(C4CCCC4)CC3)c(F)cc2CN2CCCC2=O)cc1.

What is the InChIKey of N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane?

The InChIKey is FFWWVXAEDKVAFP-YAOBUKSYSA-N. The full InChI is InChI=1S/C35H44FN5O3.C2H6.CH2F2.CH3F/c1-23(2)31(37)13-14-32(38)24-9-11-28(12-10-24)44-33-21-29(30(36)20-25(33)22-41-17-5-8-34(41)42)35(43)39-26-15-18-40(19-16-26)27-6-3-4-7-27;1-2;2-1-3;1-2/h9-14,20-21,23,26-27,37-38H,3-8,15-19,22H2,1-2H3,(H,39,43);1-2H3;1H2;1H3/b14-13-,37-31-,38-32-;;;.

What are the key properties of N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane?

N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane has a molecular weight of 717.89 g/mol, XLogP of 8.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopentylpiperidin-4-yl)-2-fluoro-5-[4-[(Z)-4-imino-5-methylhex-2-enimidoyl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide;difluoromethane;ethane;fluoromethane is sourced from PubChem (CID 144948019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).