N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

C22H22F3NO2 — CID 90429515

IUPACN-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO2/c1-16(26-17(2)27)15-20-7-5-18(6-8-20)3-4-19-9-11-21(12-10-19)28-14-13-22(23,24)25/h5-12,16H,13-15H2,1-2H3,(H,26,27)
InChIKeyPJJRZRMLASDWRL-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.48
Rot. Bonds6

About N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429515) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429515
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC NameN-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO2/c1-16(26-17(2)27)15-20-7-5-18(6-8-20)3-4-19-9-11-21(12-10-19)28-14-13-22(23,24)25/h5-12,16H,13-15H2,1-2H3,(H,26,27)
InChIKeyPJJRZRMLASDWRL-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635165
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-[2-[4-(oxetan-3-yloxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 56925028
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 159102988
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635520

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide (CID 90429515) is N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccc(OCCC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is PJJRZRMLASDWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-16(26-17(2)27)15-20-7-5-18(6-8-20)3-4-19-9-11-21(12-10-19)28-14-13-22(23,24)25/h5-12,16H,13-15H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).