2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide

C22H17BrF9N3O — CID 123787914

IUPAC2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(/N=C(\N)c1ccc(C=CC(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H17BrF9N3O/c1-10(20(36)34-9-21(27,28)29)35-19(33)13-4-2-11(8-15(13)23)3-6-14(22(30,31)32)12-5-7-16(24)18(26)17(12)25/h2-8,10,14H,9H2,1H3,(H2,33,35)(H,34,36)
InChIKeyZCLDEEGDDXHNKH-UHFFFAOYSA-N
MW590.28 g/mol
LogP6.00
Rot. Bonds7

About 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide

2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123787914) has the molecular formula C22H17BrF9N3O and a molecular weight of 590.28 g/mol. Its IUPAC name is 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123787914
Molecular FormulaC22H17BrF9N3O
Molecular Weight590.28 g/mol
Exact Mass589.04
IUPAC Name2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(/N=C(\N)c1ccc(C=CC(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H17BrF9N3O/c1-10(20(36)34-9-21(27,28)29)35-19(33)13-4-2-11(8-15(13)23)3-6-14(22(30,31)32)12-5-7-16(24)18(26)17(12)25/h2-8,10,14H,9H2,1H3,(H2,33,35)(H,34,36)
InChIKeyZCLDEEGDDXHNKH-UHFFFAOYSA-N
XLogP6.00
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.28
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090940
N-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromophenyl]methyl]propanamide
CID 87090950
N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide
CID 87983494
1-[[amino-[4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 130291764

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 123787914) is 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide is CC(/N=C(\N)c1ccc(C=CC(c2ccc(F)c(F)c2F)C(F)(F)F)cc1Br)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ZCLDEEGDDXHNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF9N3O/c1-10(20(36)34-9-21(27,28)29)35-19(33)13-4-2-11(8-15(13)23)3-6-14(22(30,31)32)12-5-7-16(24)18(26)17(12)25/h2-8,10,14H,9H2,1H3,(H2,33,35)(H,34,36).
What are the key properties of 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide?
2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 590.28 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-bromo-4-[4,4,4-trifluoro-3-(2,3,4-trifluorophenyl)but-1-enyl]phenyl]methylidene]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123787914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).