acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

C27H29F7N2O4S — CID 144805009

About acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide

acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (PubChem CID 144805009) has the molecular formula C27H29F7N2O4S and a molecular weight of 610.59 g/mol. Its IUPAC name is acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.

Molecular Properties

• Compound Name: acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
• PubChem CID: 144805009
• Molecular Formula: C27H29F7N2O4S
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.17
• IUPAC Name: acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
• SMILES: C#C.C1CCCC1.NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C20H17F7N2O4S.C5H10.C2H2/c21-13-3-6-15(7-4-13)34(32,33)29-14(10-17(28)30)5-1-11-9-12(2-8-16(11)29)18(31,19(22,23)24)20(25,26)27;1-2-4-5-3-1;1-2/h2-4,6-9,14,31H,1,5,10H2,(H2,28,30);1-5H2;1-2H/t14-;;/m0../s1
• InChIKey: CVRSZOURMTZAPU-UTLKBRERSA-N
• XLogP: 5.72
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The IUPAC name of acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide (CID 144805009) is acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide.

What is the SMILES notation for acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The canonical SMILES for acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is C#C.C1CCCC1.NC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

The InChIKey is CVRSZOURMTZAPU-UTLKBRERSA-N. The full InChI is InChI=1S/C20H17F7N2O4S.C5H10.C2H2/c21-13-3-6-15(7-4-13)34(32,33)29-14(10-17(28)30)5-1-11-9-12(2-8-16(11)29)18(31,19(22,23)24)20(25,26)27;1-2-4-5-3-1;1-2/h2-4,6-9,14,31H,1,5,10H2,(H2,28,30);1-5H2;1-2H/t14-;;/m0../s1.

What are the key properties of acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide?

acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide has a molecular weight of 610.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;cyclopentane;2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide is sourced from PubChem (CID 144805009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).