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

C22H16F4N4O3 — CID 178075301

IUPAC3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESO=CNCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(F)c1
InChIInChI=1S/C22H16F4N4O3/c23-16-3-1-2-14(10-16)4-7-20(32)29-17-11-15(5-6-18(17)33-9-8-27-13-31)21-28-12-19(30-21)22(24,25)26/h1-3,5-6,10-13H,8-9H2,(H,27,31)(H,28,30)(H,29,32)
InChIKeyTYFAIEKAUBFLGA-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.35
Rot. Bonds7

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

3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075301) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
PubChem CID178075301
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESO=CNCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(F)c1
InChIInChI=1S/C22H16F4N4O3/c23-16-3-1-2-14(10-16)4-7-20(32)29-17-11-15(5-6-18(17)33-9-8-27-13-31)21-28-12-19(30-21)22(24,25)26/h1-3,5-6,10-13H,8-9H2,(H,27,31)(H,28,30)(H,29,32)
InChIKeyTYFAIEKAUBFLGA-UHFFFAOYSA-N
XLogP3.35
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
CID 178075222
3-(3-chlorophenyl)-N-[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075492
3-(3-fluorophenyl)-N-[2-[(1-methylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075349
3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075463
3-(3-bromophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075414
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-[(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-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-phenylprop-2-ynamide
CID 178075208
N-[2-[2-(4-formylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrrol-3-yl)prop-2-ynamide
CID 178075530
N-[2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-pyridin-3-ylprop-2-ynamide
CID 178075684

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075301) is 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is O=CNCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The InChIKey is TYFAIEKAUBFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c23-16-3-1-2-14(10-16)4-7-20(32)29-17-11-15(5-6-18(17)33-9-8-27-13-31)21-28-12-19(30-21)22(24,25)26/h1-3,5-6,10-13H,8-9H2,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 460.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[2-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).