(5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline

C28H31F2NS — CID 59890498

About (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline

(5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline (PubChem CID 59890498) has the molecular formula C28H31F2NS and a molecular weight of 451.63 g/mol. Its IUPAC name is (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline.

Molecular Properties

• Compound Name: (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
• PubChem CID: 59890498
• Molecular Formula: C28H31F2NS
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.21
• IUPAC Name: (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline
• SMILES: C[C@H]1CC(C)(C)Cc2nc(C3CCCC3)c(C(F)c3ccc(F)cc3)c(-c3ccsc3)c21
• InChI: InChI=1S/C28H31F2NS/c1-17-14-28(2,3)15-22-23(17)24(20-12-13-32-16-20)25(27(31-22)19-6-4-5-7-19)26(30)18-8-10-21(29)11-9-18/h8-13,16-17,19,26H,4-7,14-15H2,1-3H3/t17-,26?/m0/s1
• InChIKey: PXJVAFVZVJSNEL-WFFHQLTOSA-N
• XLogP: 8.74
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?

The IUPAC name of (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline (CID 59890498) is (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline.

What is the SMILES notation for (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?

The canonical SMILES for (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline is C[C@H]1CC(C)(C)Cc2nc(C3CCCC3)c(C(F)c3ccc(F)cc3)c(-c3ccsc3)c21.

What is the InChIKey of (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?

The InChIKey is PXJVAFVZVJSNEL-WFFHQLTOSA-N. The full InChI is InChI=1S/C28H31F2NS/c1-17-14-28(2,3)15-22-23(17)24(20-12-13-32-16-20)25(27(31-22)19-6-4-5-7-19)26(30)18-8-10-21(29)11-9-18/h8-13,16-17,19,26H,4-7,14-15H2,1-3H3/t17-,26?/m0/s1.

What are the key properties of (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline?

(5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline has a molecular weight of 451.63 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-cyclopentyl-3-[fluoro-(4-fluorophenyl)methyl]-5,7,7-trimethyl-4-thiophen-3-yl-6,8-dihydro-5H-quinoline is sourced from PubChem (CID 59890498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).