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

C23H27F3N6O4 — CID 54482626

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

2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 54482626) has the molecular formula C23H27F3N6O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 54482626
• Molecular Formula: C23H27F3N6O4
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
• SMILES: COc1ccc(CN2CCC(NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1NC(N)=O
• InChI: InChI=1S/C23H27F3N6O4/c1-36-19-5-2-13(8-18(19)31-22(28)35)11-32-7-6-15(12-32)30-20(33)10-29-21(34)16-9-14(23(24,25)26)3-4-17(16)27/h2-5,8-9,15H,6-7,10-12,27H2,1H3,(H,29,34)(H,30,33)(H3,28,31,35)
• InChIKey: XQCCTMKFEVTQHT-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 151.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 54482626) is 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is COc1ccc(CN2CCC(NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1NC(N)=O.

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

The InChIKey is XQCCTMKFEVTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4/c1-36-19-5-2-13(8-18(19)31-22(28)35)11-32-7-6-15(12-32)30-20(33)10-29-21(34)16-9-14(23(24,25)26)3-4-17(16)27/h2-5,8-9,15H,6-7,10-12,27H2,1H3,(H,29,34)(H,30,33)(H3,28,31,35).

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

2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 508.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 54482626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).