N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C26H27F6N3O3 — CID 4002712

About N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4002712) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 4002712
• Molecular Formula: C26H27F6N3O3
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H27F6N3O3/c1-3-4-10-34(24(37)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)17-23(36)35(16-22-8-6-11-38-22)15-21-7-5-9-33(21)2/h5-9,11-14H,3-4,10,15-17H2,1-2H3
• InChIKey: YULTXUXJXQQWNB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 58.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 4002712) is N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

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

The canonical SMILES for N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is YULTXUXJXQQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c1-3-4-10-34(24(37)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)17-23(36)35(16-22-8-6-11-38-22)15-21-7-5-9-33(21)2/h5-9,11-14H,3-4,10,15-17H2,1-2H3.

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

N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 543.51 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4002712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).