2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide

C28H29ClF3N3O3 — CID 5004501

About 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide

2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide (PubChem CID 5004501) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide
• PubChem CID: 5004501
• Molecular Formula: C28H29ClF3N3O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide
• SMILES: COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(C(=O)c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C28H29ClF3N3O3/c1-38-15-14-34(26(36)19-35(22-11-12-22)27(37)24-9-2-3-10-25(24)29)18-23-8-5-13-33(23)17-20-6-4-7-21(16-20)28(30,31)32/h2-10,13,16,22H,11-12,14-15,17-19H2,1H3
• InChIKey: PATJFLOXZORKAV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide (CID 5004501) is 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide is COCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(C(=O)c1ccccc1Cl)C1CC1.

What is the InChIKey of 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide?

The InChIKey is PATJFLOXZORKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O3/c1-38-15-14-34(26(36)19-35(22-11-12-22)27(37)24-9-2-3-10-25(24)29)18-23-8-5-13-33(23)17-20-6-4-7-21(16-20)28(30,31)32/h2-10,13,16,22H,11-12,14-15,17-19H2,1H3.

What are the key properties of 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide?

2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 548.01 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-N-[2-[2-methoxyethyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5004501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).