2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide

C28H38ClN5O5 — CID 23587588

About 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide

2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide (PubChem CID 23587588) has the molecular formula C28H38ClN5O5 and a molecular weight of 560.10 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide
• PubChem CID: 23587588
• Molecular Formula: C28H38ClN5O5
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.26
• IUPAC Name: 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide
• SMILES: COc1cc(NC(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C28H38ClN5O5/c1-37-24-13-21(14-25(38-2)27(24)39-3)31-28(36)32-22-15-33(17-26(30)35)16-23(22)34-10-8-19(9-11-34)12-18-4-6-20(29)7-5-18/h4-7,13-14,19,22-23H,8-12,15-17H2,1-3H3,(H2,30,35)(H2,31,32,36)/t22-,23-/m0/s1
• InChIKey: LQTZFIKGGRVNOY-GOTSBHOMSA-N
• XLogP: 2.98
• TPSA: 118.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide?

The IUPAC name of 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide (CID 23587588) is 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide?

The canonical SMILES for 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide is COc1cc(NC(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide?

The InChIKey is LQTZFIKGGRVNOY-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38ClN5O5/c1-37-24-13-21(14-25(38-2)27(24)39-3)31-28(36)32-22-15-33(17-26(30)35)16-23(22)34-10-8-19(9-11-34)12-18-4-6-20(29)7-5-18/h4-7,13-14,19,22-23H,8-12,15-17H2,1-3H3,(H2,30,35)(H2,31,32,36)/t22-,23-/m0/s1.

What are the key properties of 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide?

2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide has a molecular weight of 560.10 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 23587588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).