N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide

C31H34FN3O6S — CID 162096478

About N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide (PubChem CID 162096478) has the molecular formula C31H34FN3O6S and a molecular weight of 595.69 g/mol. Its IUPAC name is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide
• PubChem CID: 162096478
• Molecular Formula: C31H34FN3O6S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide
• SMILES: COc1ccc2cc(C(=O)N[C@@H](CCC[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)C(=O)C3)ccc2c1
• InChI: InChI=1S/C31H34FN3O6S/c1-41-26-13-10-21-16-24(7-6-22(21)17-26)30(37)33-28(31(38)34-14-15-35(29(36)19-34)42(2,39)40)5-3-4-23-18-27(23)20-8-11-25(32)12-9-20/h6-13,16-17,23,27-28H,3-5,14-15,18-19H2,1-2H3,(H,33,37)/t23-,27+,28-/m0/s1
• InChIKey: ZEHVKUXGZIRDLV-LBNPDIFZSA-N
• XLogP: 3.69
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide (CID 162096478) is N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide is COc1ccc2cc(C(=O)N[C@@H](CCC[C@H]3C[C@@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)C(=O)C3)ccc2c1.

What is the InChIKey of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide?

The InChIKey is ZEHVKUXGZIRDLV-LBNPDIFZSA-N. The full InChI is InChI=1S/C31H34FN3O6S/c1-41-26-13-10-21-16-24(7-6-22(21)17-26)30(37)33-28(31(38)34-14-15-35(29(36)19-34)42(2,39)40)5-3-4-23-18-27(23)20-8-11-25(32)12-9-20/h6-13,16-17,23,27-28H,3-5,14-15,18-19H2,1-2H3,(H,33,37)/t23-,27+,28-/m0/s1.

What are the key properties of N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide?

N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-6-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 162096478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).