N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H17Cl3F6N2O2 — CID 118555559

IUPACN-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC[C@H](NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H17Cl3F6N2O2/c1-11(32-18(34)10-21(26,27)28)33-20(35)13-5-2-12(3-6-13)4-7-15(22(29,30)31)14-8-16(23)19(25)17(24)9-14/h2-9,11,15H,10H2,1H3,(H,32,34)(H,33,35)/b7-4+/t11-,15?/m1/s1
InChIKeyUGKBLRLSOLQXFZ-OQQNFWSRSA-N
MW561.74 g/mol
LogP7.15
Rot. Bonds7

About N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 118555559) has the molecular formula C22H17Cl3F6N2O2 and a molecular weight of 561.74 g/mol. Its IUPAC name is N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID118555559
Molecular FormulaC22H17Cl3F6N2O2
Molecular Weight561.74 g/mol
Exact Mass560.03
IUPAC NameN-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESC[C@H](NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H17Cl3F6N2O2/c1-11(32-18(34)10-21(26,27)28)33-20(35)13-5-2-12(3-6-13)4-7-15(22(29,30)31)14-8-16(23)19(25)17(24)9-14/h2-9,11,15H,10H2,1H3,(H,32,34)(H,33,35)/b7-4+/t11-,15?/m1/s1
InChIKeyUGKBLRLSOLQXFZ-OQQNFWSRSA-N
XLogP7.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118567413
N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236564
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
CID 118555641
N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
CID 126728562
1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887259
2-bromo-N-[2-(3,3,3-trifluoropropanoylamino)propyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227297
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
CID 147679196
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-[(3-fluoro-3-methylbutanoyl)amino]ethyl]-2-(trifluoromethyl)benzamide
CID 144976930
3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide
CID 129200850
2-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236566
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 118555559) is N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C[C@H](NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is UGKBLRLSOLQXFZ-OQQNFWSRSA-N. The full InChI is InChI=1S/C22H17Cl3F6N2O2/c1-11(32-18(34)10-21(26,27)28)33-20(35)13-5-2-12(3-6-13)4-7-15(22(29,30)31)14-8-16(23)19(25)17(24)9-14/h2-9,11,15H,10H2,1H3,(H,32,34)(H,33,35)/b7-4+/t11-,15?/m1/s1.
What are the key properties of N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 561.74 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 118555559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).