3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide

C27H36ClN5O5 — CID 23587681

About 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide

3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide (PubChem CID 23587681) has the molecular formula C27H36ClN5O5 and a molecular weight of 546.07 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide
• PubChem CID: 23587681
• Molecular Formula: C27H36ClN5O5
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide
• SMILES: COc1cc(NC(=O)NC2CN(C(N)=O)CC2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C27H36ClN5O5/c1-36-23-13-20(14-24(37-2)25(23)38-3)30-27(35)31-21-15-33(26(29)34)16-22(21)32-10-8-18(9-11-32)12-17-4-6-19(28)7-5-17/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,29,34)(H2,30,31,35)
• InChIKey: UNCSCNYYBMRWFD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide (CID 23587681) is 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide is COc1cc(NC(=O)NC2CN(C(N)=O)CC2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide?

The InChIKey is UNCSCNYYBMRWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O5/c1-36-23-13-20(14-24(37-2)25(23)38-3)30-27(35)31-21-15-33(26(29)34)16-22(21)32-10-8-18(9-11-32)12-17-4-6-19(28)7-5-17/h4-7,13-14,18,21-22H,8-12,15-16H2,1-3H3,(H2,29,34)(H2,30,31,35).

What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide?

3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide has a molecular weight of 546.07 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 23587681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).