N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C29H31ClF3N3O3 — CID 3227852

About N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 3227852) has the molecular formula C29H31ClF3N3O3 and a molecular weight of 562.03 g/mol. Its IUPAC name is N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• PubChem CID: 3227852
• Molecular Formula: C29H31ClF3N3O3
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• SMILES: CCN(CC)CCCNC(=O)C(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)NC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H31ClF3N3O3/c1-4-36(5-2)16-6-15-34-28(38)25(35-27(37)20-9-7-19(3)8-10-20)18-22-12-14-26(39-22)23-17-21(29(31,32)33)11-13-24(23)30/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,34,38)(H,35,37)
• InChIKey: QSSDICIWRIXHAN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The IUPAC name of N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 3227852) is N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CCN(CC)CCCNC(=O)C(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)NC(=O)c1ccc(C)cc1.

What is the InChIKey of N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

The InChIKey is QSSDICIWRIXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N3O3/c1-4-36(5-2)16-6-15-34-28(38)25(35-27(37)20-9-7-19(3)8-10-20)18-22-12-14-26(39-22)23-17-21(29(31,32)33)11-13-24(23)30/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,34,38)(H,35,37).

What are the key properties of N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?

N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 562.03 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).