methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate

C31H31FN4O4 — CID 68949353

About methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate

methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate (PubChem CID 68949353) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 68949353
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate
• SMILES: COC(=O)C(Cc1ccc(F)cc1)N(C(N)=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C
• InChI: InChI=1S/C31H31FN4O4/c1-20-3-8-25(29(37)35-15-13-24(14-16-35)23-9-4-22(19-33)5-10-23)18-27(20)36(31(34)39)28(30(38)40-2)17-21-6-11-26(32)12-7-21/h3-12,18,24,28H,13-17H2,1-2H3,(H2,34,39)
• InChIKey: YXTWDNOOAYAFDR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate (CID 68949353) is methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)N(C(N)=O)c1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C.

What is the InChIKey of methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate?

The InChIKey is YXTWDNOOAYAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-20-3-8-25(29(37)35-15-13-24(14-16-35)23-9-4-22(19-33)5-10-23)18-27(20)36(31(34)39)28(30(38)40-2)17-21-6-11-26(32)12-7-21/h3-12,18,24,28H,13-17H2,1-2H3,(H2,34,39).

What are the key properties of methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate?

methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate has a molecular weight of 542.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 68949353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).