4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

C29H24Cl2F10N2O2 — CID 130236735

IUPAC4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C#CC(C)(C)C)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C29H24Cl2F10N2O2/c1-14(24(44)42-13-27(33,34)35)43-25(45)18-6-5-15(10-20(18)29(39,40)41)22(32)12-19(28(36,37)38)17-9-16(7-8-26(2,3)4)23(31)21(30)11-17/h5-6,9-12,14,19H,13H2,1-4H3,(H,42,44)(H,43,45)/b22-12-/t14-,19?/m1/s1
InChIKeyQYPJKUMOBCDVAH-KCQMJQKHSA-N
MW693.41 g/mol
LogP8.86
Rot. Bonds7

About 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236735) has the molecular formula C29H24Cl2F10N2O2 and a molecular weight of 693.41 g/mol. Its IUPAC name is 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236735
Molecular FormulaC29H24Cl2F10N2O2
Molecular Weight693.41 g/mol
Exact Mass692.11
IUPAC Name4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C#CC(C)(C)C)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C29H24Cl2F10N2O2/c1-14(24(44)42-13-27(33,34)35)43-25(45)18-6-5-15(10-20(18)29(39,40)41)22(32)12-19(28(36,37)38)17-9-16(7-8-26(2,3)4)23(31)21(30)11-17/h5-6,9-12,14,19H,13H2,1-4H3,(H,42,44)(H,43,45)/b22-12-/t14-,19?/m1/s1
InChIKeyQYPJKUMOBCDVAH-KCQMJQKHSA-N
XLogP8.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.41
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-3-[3-(3,3-dimethylbut-1-ynyl)-5-methylphenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130273582
4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236789
4-[(Z)-3-[3-chloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237102
(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147119835
N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130237203
N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236979
4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236764
2-ethenyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130291257
4-[(Z)-3-(3-chloro-5-hydroxyphenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 163686495
N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236839
N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226663
(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 161260712

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236735) is 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C#CC(C)(C)C)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is QYPJKUMOBCDVAH-KCQMJQKHSA-N. The full InChI is InChI=1S/C29H24Cl2F10N2O2/c1-14(24(44)42-13-27(33,34)35)43-25(45)18-6-5-15(10-20(18)29(39,40)41)22(32)12-19(28(36,37)38)17-9-16(7-8-26(2,3)4)23(31)21(30)11-17/h5-6,9-12,14,19H,13H2,1-4H3,(H,42,44)(H,43,45)/b22-12-/t14-,19?/m1/s1.
What are the key properties of 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 693.41 g/mol, XLogP of 8.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).