N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide

C22H17Cl2F6NO — CID 89309691

IUPACN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H17Cl2F6NO/c23-16-8-15(9-17(24)10-16)18(21(25,26)27)6-2-12-1-3-14(19(7-12)22(28,29)30)11-31-20(32)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2,(H,31,32)/b6-2+
InChIKeyDRVHNTUXISDAAK-QHHAFSJGSA-N
MW496.28 g/mol
LogP7.40
Rot. Bonds6

About N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide

N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 89309691) has the molecular formula C22H17Cl2F6NO and a molecular weight of 496.28 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
PubChem CID89309691
Molecular FormulaC22H17Cl2F6NO
Molecular Weight496.28 g/mol
Exact Mass495.06
IUPAC NameN-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C22H17Cl2F6NO/c23-16-8-15(9-17(24)10-16)18(21(25,26)27)6-2-12-1-3-14(19(7-12)22(28,29)30)11-31-20(32)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2,(H,31,32)/b6-2+
InChIKeyDRVHNTUXISDAAK-QHHAFSJGSA-N
XLogP7.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.28
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide (CID 89309691) is N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C1CC1.
What is the InChIKey of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is DRVHNTUXISDAAK-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H17Cl2F6NO/c23-16-8-15(9-17(24)10-16)18(21(25,26)27)6-2-12-1-3-14(19(7-12)22(28,29)30)11-31-20(32)13-4-5-13/h1-3,6-10,13,18H,4-5,11H2,(H,31,32)/b6-2+.
What are the key properties of N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?
N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 496.28 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 89309691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).