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

C24H17ClF12N2O2 — CID 130237102

IUPAC4-[(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
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H17ClF12N2O2/c1-10(20(40)38-9-22(29,30)31)39-21(41)15-3-2-11(7-17(15)24(35,36)37)18(26)8-16(23(32,33)34)12-4-13(19(27)28)6-14(25)5-12/h2-8,10,16,19H,9H2,1H3,(H,38,40)(H,39,41)/b18-8-/t10-,16?/m1/s1
InChIKeySIZNBQQBRNJHGN-NJVYTKQGSA-N
MW628.84 g/mol
LogP7.75
Rot. Bonds8

About 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

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 (PubChem CID 130237102) has the molecular formula C24H17ClF12N2O2 and a molecular weight of 628.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID130237102
Molecular FormulaC24H17ClF12N2O2
Molecular Weight628.84 g/mol
Exact Mass628.08
IUPAC Name4-[(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
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H17ClF12N2O2/c1-10(20(40)38-9-22(29,30)31)39-21(41)15-3-2-11(7-17(15)24(35,36)37)18(26)8-16(23(32,33)34)12-4-13(19(27)28)6-14(25)5-12/h2-8,10,16,19H,9H2,1H3,(H,38,40)(H,39,41)/b18-8-/t10-,16?/m1/s1
InChIKeySIZNBQQBRNJHGN-NJVYTKQGSA-N
XLogP7.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)cc(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SIZNBQQBRNJHGN-NJVYTKQGSA-N. The full InChI is InChI=1S/C24H17ClF12N2O2/c1-10(20(40)38-9-22(29,30)31)39-21(41)15-3-2-11(7-17(15)24(35,36)37)18(26)8-16(23(32,33)34)12-4-13(19(27)28)6-14(25)5-12/h2-8,10,16,19H,9H2,1H3,(H,38,40)(H,39,41)/b18-8-/t10-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 628.84 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130237102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).