3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C26H24ClF3N4O3 — CID 178075383

IUPAC3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOC1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClF3N4O3/c1-36-20-10-11-34(16-20)12-13-37-22-8-5-18(25-31-15-23(33-25)26(28,29)30)14-21(22)32-24(35)9-4-17-2-6-19(27)7-3-17/h2-3,5-8,14-15,20H,10-13,16H2,1H3,(H,31,33)(H,32,35)
InChIKeyYDCQGBHSWPRKTE-UHFFFAOYSA-N
MW532.95 g/mol
LogP4.84
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075383) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
PubChem CID178075383
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOC1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClF3N4O3/c1-36-20-10-11-34(16-20)12-13-37-22-8-5-18(25-31-15-23(33-25)26(28,29)30)14-21(22)32-24(35)9-4-17-2-6-19(27)7-3-17/h2-3,5-8,14-15,20H,10-13,16H2,1H3,(H,31,33)(H,32,35)
InChIKeyYDCQGBHSWPRKTE-UHFFFAOYSA-N
XLogP4.84
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075383) is 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is COC1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The InChIKey is YDCQGBHSWPRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-36-20-10-11-34(16-20)12-13-37-22-8-5-18(25-31-15-23(33-25)26(28,29)30)14-21(22)32-24(35)9-4-17-2-6-19(27)7-3-17/h2-3,5-8,14-15,20H,10-13,16H2,1H3,(H,31,33)(H,32,35).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 532.95 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[2-(3-methoxypyrrolidin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).