N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

C28H34FN5O4S — CID 94850221

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 94850221) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 94850221
• Molecular Formula: C28H34FN5O4S
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.23
• IUPAC Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• SMILES: C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)c2c1
• InChI: InChI=1S/C28H34FN5O4S/c1-20-6-4-5-12-34(20)39(37,38)21-9-10-25-22(18-21)23(19-27(35)31-25)28(36)30-11-13-32-14-16-33(17-15-32)26-8-3-2-7-24(26)29/h2-3,7-10,18-20H,4-6,11-17H2,1H3,(H,30,36)(H,31,35)/t20-/m1/s1
• InChIKey: VDXSTBZOFWOGMV-HXUWFJFHSA-N
• XLogP: 2.78
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 94850221) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)c2c1.

What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is VDXSTBZOFWOGMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-20-6-4-5-12-34(20)39(37,38)21-9-10-25-22(18-21)23(19-27(35)31-25)28(36)30-11-13-32-14-16-33(17-15-32)26-8-3-2-7-24(26)29/h2-3,7-10,18-20H,4-6,11-17H2,1H3,(H,30,36)(H,31,35)/t20-/m1/s1.

What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 94850221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).