N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide

C23H23F6N3O2 — CID 4006693

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4006693) has the molecular formula C23H23F6N3O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 4006693
• Molecular Formula: C23H23F6N3O2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: C=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H23F6N3O2/c1-3-8-31(14-20(33)32(18-6-7-18)13-19-5-4-9-30(19)2)21(34)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-5,9-12,18H,1,6-8,13-14H2,2H3
• InChIKey: IDPBIPRJUPBSMZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide (CID 4006693) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide is C=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is IDPBIPRJUPBSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O2/c1-3-8-31(14-20(33)32(18-6-7-18)13-19-5-4-9-30(19)2)21(34)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-5,9-12,18H,1,6-8,13-14H2,2H3.

What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide?

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 487.44 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4006693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).