2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C22H24ClF3N6O3 — CID 142028243

About 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 142028243) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 142028243
• Molecular Formula: C22H24ClF3N6O3
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: NC(=O)Nc1cc(CN2CCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)ccc1Cl
• InChI: InChI=1S/C22H24ClF3N6O3/c23-15-5-3-12(8-17(15)30-21(28)35)11-32-7-1-2-18(32)31-19(33)10-29-20(34)14-9-13(22(24,25)26)4-6-16(14)27/h3-6,8-9,18H,1-2,7,10-11,27H2,(H,29,34)(H,31,33)(H3,28,30,35)
• InChIKey: PDCCHXXHYIKTID-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 142.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 142028243) is 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is NC(=O)Nc1cc(CN2CCCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)ccc1Cl.

What is the InChIKey of 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The InChIKey is PDCCHXXHYIKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c23-15-5-3-12(8-17(15)30-21(28)35)11-32-7-1-2-18(32)31-19(33)10-29-20(34)14-9-13(22(24,25)26)4-6-16(14)27/h3-6,8-9,18H,1-2,7,10-11,27H2,(H,29,34)(H,31,33)(H3,28,30,35).

What are the key properties of 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 512.92 g/mol, XLogP of 2.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-chlorophenyl]methyl]pyrrolidin-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142028243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).