(1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C48H60F6N6O8S2 — CID 157436211

About (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 157436211) has the molecular formula C48H60F6N6O8S2 and a molecular weight of 1027.16 g/mol. Its IUPAC name is (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
• PubChem CID: 157436211
• Molecular Formula: C48H60F6N6O8S2
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.38
• IUPAC Name: (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
• SMILES: C#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3C(F)(F)F)C[C@H]2OC)CC1.C#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3C(F)(F)F)C[C@@H]2OC)CC1
• InChI: InChI=1S/2C24H30F3N3O4S/c2*1-4-23(7-8-23)28-22(31)18-14-17(15-20(18)34-3)35(32,33)21-6-5-16(13-19(21)24(25,26)27)30-11-9-29(2)10-12-30/h2*1,5-6,13,17-18,20H,7-12,14-15H2,2-3H3,(H,28,31)/t2*17-,18-,20-/m10/s1
• InChIKey: BRDAVRNHOYSVFO-JMSVTXOYSA-N
• XLogP: 4.61
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?

The IUPAC name of (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 157436211) is (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

What is the SMILES notation for (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?

The canonical SMILES for (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is C#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3C(F)(F)F)C[C@H]2OC)CC1.C#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(N4CCN(C)CC4)cc3C(F)(F)F)C[C@@H]2OC)CC1.

What is the InChIKey of (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?

The InChIKey is BRDAVRNHOYSVFO-JMSVTXOYSA-N. The full InChI is InChI=1S/2C24H30F3N3O4S/c2*1-4-23(7-8-23)28-22(31)18-14-17(15-20(18)34-3)35(32,33)21-6-5-16(13-19(21)24(25,26)27)30-11-9-29(2)10-12-30/h2*1,5-6,13,17-18,20H,7-12,14-15H2,2-3H3,(H,28,31)/t2*17-,18-,20-/m10/s1.

What are the key properties of (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?

(1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 1027.16 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 157436211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).