N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide

C24H17BrClF9N2O — CID 87091020

About N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide (PubChem CID 87091020) has the molecular formula C24H17BrClF9N2O and a molecular weight of 635.75 g/mol. Its IUPAC name is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 87091020
• Molecular Formula: C24H17BrClF9N2O
• Molecular Weight: 635.75 g/mol
• Exact Mass: 634.01
• IUPAC Name: N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(C2=C(Cl)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)CN2)cc1Br)C1CC1
• InChI: InChI=1S/C24H17BrClF9N2O/c25-17-5-12(3-4-13(17)9-36-20(38)11-1-2-11)18-19(26)21(10-37-18,24(33,34)35)14-6-15(22(27,28)29)8-16(7-14)23(30,31)32/h3-8,11,37H,1-2,9-10H2,(H,36,38)
• InChIKey: KFAAXIIJMLCRGQ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide (CID 87091020) is N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(C2=C(Cl)C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)CN2)cc1Br)C1CC1.

What is the InChIKey of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

The InChIKey is KFAAXIIJMLCRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClF9N2O/c25-17-5-12(3-4-13(17)9-36-20(38)11-1-2-11)18-19(26)21(10-37-18,24(33,34)35)14-6-15(22(27,28)29)8-16(7-14)23(30,31)32/h3-8,11,37H,1-2,9-10H2,(H,36,38).

What are the key properties of N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide?

N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide has a molecular weight of 635.75 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 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-(trifluoromethyl)-1,2-dihydropyrrol-5-yl]-2-bromophenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).