N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide

C24H20BrClF6N2O — CID 88578650

About N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide (PubChem CID 88578650) has the molecular formula C24H20BrClF6N2O and a molecular weight of 581.78 g/mol. Its IUPAC name is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 88578650
• Molecular Formula: C24H20BrClF6N2O
• Molecular Weight: 581.78 g/mol
• Exact Mass: 580.04
• IUPAC Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
• SMILES: CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN=C(c2ccc(CNC(=O)C3CC3)c(Br)c2)C1Cl
• InChI: InChI=1S/C24H20BrClF6N2O/c1-22(15-7-16(23(27,28)29)9-17(8-15)24(30,31)32)11-34-19(20(22)26)13-4-5-14(18(25)6-13)10-33-21(35)12-2-3-12/h4-9,12,20H,2-3,10-11H2,1H3,(H,33,35)
• InChIKey: BBGHAEDGSJDZDS-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide (CID 88578650) is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide is CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN=C(c2ccc(CNC(=O)C3CC3)c(Br)c2)C1Cl.

What is the InChIKey of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The InChIKey is BBGHAEDGSJDZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClF6N2O/c1-22(15-7-16(23(27,28)29)9-17(8-15)24(30,31)32)11-34-19(20(22)26)13-4-5-14(18(25)6-13)10-33-21(35)12-2-3-12/h4-9,12,20H,2-3,10-11H2,1H3,(H,33,35).

What are the key properties of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 581.78 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-methyl-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 88578650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).