N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

C20H17ClF3NO — CID 66634807

IUPACN-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H17ClF3NO/c1-13(25-14(2)26)11-16-5-3-15(4-6-16)7-8-17-9-10-18(12-19(17)21)20(22,23)24/h3-6,9-10,12-13H,11H2,1-2H3,(H,25,26)
InChIKeyFZRMFZYPBQZMTL-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.83
Rot. Bonds3

About N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634807) has the molecular formula C20H17ClF3NO and a molecular weight of 379.81 g/mol. Its IUPAC name is N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634807
Molecular FormulaC20H17ClF3NO
Molecular Weight379.81 g/mol
Exact Mass379.10
IUPAC NameN-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H17ClF3NO/c1-13(25-14(2)26)11-16-5-3-15(4-6-16)7-8-17-9-10-18(12-19(17)21)20(22,23)24/h3-6,9-10,12-13H,11H2,1-2H3,(H,25,26)
InChIKeyFZRMFZYPBQZMTL-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634807) is N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FZRMFZYPBQZMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO/c1-13(25-14(2)26)11-16-5-3-15(4-6-16)7-8-17-9-10-18(12-19(17)21)20(22,23)24/h3-6,9-10,12-13H,11H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 379.81 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).