N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide

C28H38ClFN4O3 — CID 44577091

About N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide

N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide (PubChem CID 44577091) has the molecular formula C28H38ClFN4O3 and a molecular weight of 533.09 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide
• PubChem CID: 44577091
• Molecular Formula: C28H38ClFN4O3
• Molecular Weight: 533.09 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide
• SMILES: CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
• InChI: InChI=1S/C28H38ClFN4O3/c1-18(2)26(32-25(35)17-31-4)22-7-6-8-23(30)27(22)33-11-13-34(14-12-33)28(36)19(3)15-20-9-10-21(29)16-24(20)37-5/h6-10,16,18-19,26,31H,11-15,17H2,1-5H3,(H,32,35)/t19-,26+/m1/s1
• InChIKey: IPSFANQKYGITFT-BCHFMIIMSA-N
• XLogP: 4.05
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.09
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide?

The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide (CID 44577091) is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide.

What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide?

The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide is CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C.

What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide?

The InChIKey is IPSFANQKYGITFT-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H38ClFN4O3/c1-18(2)26(32-25(35)17-31-4)22-7-6-8-23(30)27(22)33-11-13-34(14-12-33)28(36)19(3)15-20-9-10-21(29)16-24(20)37-5/h6-10,16,18-19,26,31H,11-15,17H2,1-5H3,(H,32,35)/t19-,26+/m1/s1.

What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide?

N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide has a molecular weight of 533.09 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-methoxyphenyl)-2-methylpropanoyl]piperazin-1-yl]-3-fluorophenyl]-2-methylpropyl]-2-(methylamino)acetamide is sourced from PubChem (CID 44577091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).