3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C22H17ClF3N3O3 — CID 178075492

IUPAC3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClF3N3O3/c1-31-9-10-32-18-7-6-15(21-27-13-19(29-21)22(24,25)26)12-17(18)28-20(30)8-5-14-3-2-4-16(23)11-14/h2-4,6-7,11-13H,9-10H2,1H3,(H,27,29)(H,28,30)
InChIKeyJVSTWCFZKRLELA-UHFFFAOYSA-N
MW463.84 g/mol
LogP4.76
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075492) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
PubChem CID178075492
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C22H17ClF3N3O3/c1-31-9-10-32-18-7-6-15(21-27-13-19(29-21)22(24,25)26)12-17(18)28-20(30)8-5-14-3-2-4-16(23)11-14/h2-4,6-7,11-13H,9-10H2,1H3,(H,27,29)(H,28,30)
InChIKeyJVSTWCFZKRLELA-UHFFFAOYSA-N
XLogP4.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.84
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
CID 178075222
3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075301
3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075330
3-(3-bromophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075414
N-[2-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
CID 178075361
N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-phenylprop-2-ynamide
CID 178075208
3-(3-bromophenyl)-N-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075332
N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)prop-2-ynamide
CID 178075577
N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide
CID 178075400
N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-cyanophenyl)prop-2-ynamide
CID 178075426
N-[2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-pyridin-3-ylprop-2-ynamide
CID 178075684
3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075375

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075492) is 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is COCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The InChIKey is JVSTWCFZKRLELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-31-9-10-32-18-7-6-15(21-27-13-19(29-21)22(24,25)26)12-17(18)28-20(30)8-5-14-3-2-4-16(23)11-14/h2-4,6-7,11-13H,9-10H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 463.84 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).