3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C27H19Cl3F7NO2 — CID 140800251

IUPAC3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)c2c(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc(C(N)=O)c2C(F)(F)F)c1
InChIInChI=1S/C27H19Cl3F7NO2/c1-12(13-4-3-5-15(8-13)40-2)22-16(6-7-17(25(38)39)23(22)27(35,36)37)21(31)11-18(26(32,33)34)14-9-19(28)24(30)20(29)10-14/h3-12,18H,1-2H3,(H2,38,39)/b21-11-/t12-,18?/m1/s1
InChIKeyJWJZBGXNWZDOJP-LYSGVXOBSA-N
MW628.80 g/mol
LogP9.58
Rot. Bonds7

About 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800251) has the molecular formula C27H19Cl3F7NO2 and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
PubChem CID140800251
Molecular FormulaC27H19Cl3F7NO2
Molecular Weight628.80 g/mol
Exact Mass627.04
IUPAC Name3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
SMILESCOc1cccc([C@@H](C)c2c(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc(C(N)=O)c2C(F)(F)F)c1
InChIInChI=1S/C27H19Cl3F7NO2/c1-12(13-4-3-5-15(8-13)40-2)22-16(6-7-17(25(38)39)23(22)27(35,36)37)21(31)11-18(26(32,33)34)14-9-19(28)24(30)20(29)10-14/h3-12,18H,1-2H3,(H2,38,39)/b21-11-/t12-,18?/m1/s1
InChIKeyJWJZBGXNWZDOJP-LYSGVXOBSA-N
XLogP9.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800251) is 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is COc1cccc([C@@H](C)c2c(/C(F)=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc(C(N)=O)c2C(F)(F)F)c1.
What is the InChIKey of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
The InChIKey is JWJZBGXNWZDOJP-LYSGVXOBSA-N. The full InChI is InChI=1S/C27H19Cl3F7NO2/c1-12(13-4-3-5-15(8-13)40-2)22-16(6-7-17(25(38)39)23(22)27(35,36)37)21(31)11-18(26(32,33)34)14-9-19(28)24(30)20(29)10-14/h3-12,18H,1-2H3,(H2,38,39)/b21-11-/t12-,18?/m1/s1.
What are the key properties of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?
3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 628.80 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).