N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide

C23H20Cl2F3NOS — CID 123712139

IUPACN-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H20Cl2F3NOS/c1-13(29-21(30)16-6-7-16)14-2-4-15(5-3-14)17-11-22(31-12-17,23(26,27)28)18-8-19(24)10-20(25)9-18/h2-5,8-10,12-13,16H,6-7,11H2,1H3,(H,29,30)
InChIKeyCMURFRRUPZICJB-UHFFFAOYSA-N
MW486.39 g/mol
LogP7.52
Rot. Bonds5

About N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide

N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 123712139) has the molecular formula C23H20Cl2F3NOS and a molecular weight of 486.39 g/mol. Its IUPAC name is N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide
PubChem CID123712139
Molecular FormulaC23H20Cl2F3NOS
Molecular Weight486.39 g/mol
Exact Mass485.06
IUPAC NameN-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H20Cl2F3NOS/c1-13(29-21(30)16-6-7-16)14-2-4-15(5-3-14)17-11-22(31-12-17,23(26,27)28)18-8-19(24)10-20(25)9-18/h2-5,8-10,12-13,16H,6-7,11H2,1H3,(H,29,30)
InChIKeyCMURFRRUPZICJB-UHFFFAOYSA-N
XLogP7.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide (CID 123712139) is N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide is CC(NC(=O)C1CC1)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide?
The InChIKey is CMURFRRUPZICJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3NOS/c1-13(29-21(30)16-6-7-16)14-2-4-15(5-3-14)17-11-22(31-12-17,23(26,27)28)18-8-19(24)10-20(25)9-18/h2-5,8-10,12-13,16H,6-7,11H2,1H3,(H,29,30).
What are the key properties of N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide?
N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 486.39 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 123712139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).