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

C23H18ClF3N4O3 — CID 178075222

IUPACN-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
SMILESCC(=O)NCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C23H18ClF3N4O3/c1-14(32)28-9-10-34-19-7-6-16(22-29-13-20(31-22)23(25,26)27)12-18(19)30-21(33)8-5-15-3-2-4-17(24)11-15/h2-4,6-7,11-13H,9-10H2,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyBMMJEGOLFCTSLH-UHFFFAOYSA-N
MW490.87 g/mol
LogP4.25
Rot. Bonds6

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

N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide (PubChem CID 178075222) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
PubChem CID178075222
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC NameN-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide
SMILESCC(=O)NCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C23H18ClF3N4O3/c1-14(32)28-9-10-34-19-7-6-16(22-29-13-20(31-22)23(25,26)27)12-18(19)30-21(33)8-5-15-3-2-4-17(24)11-15/h2-4,6-7,11-13H,9-10H2,1H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyBMMJEGOLFCTSLH-UHFFFAOYSA-N
XLogP4.25
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.87
LogP ≤ 54.25
H-Bond Donors ≤ 53
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

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-(2-formamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075301
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-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075330
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-[3-(4-acetylpiperazin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chloro-4-fluorophenyl)prop-2-ynamide
CID 178075361
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
3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075383
N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-phenylprop-2-ynamide
CID 178075208
3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075319

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide (CID 178075222) is N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide is CC(=O)NCCOc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)C#Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is BMMJEGOLFCTSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3/c1-14(32)28-9-10-34-19-7-6-16(22-29-13-20(31-22)23(25,26)27)12-18(19)30-21(33)8-5-15-3-2-4-17(24)11-15/h2-4,6-7,11-13H,9-10H2,1H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide?
N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 490.87 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamidoethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 178075222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).