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

C27H26ClF3N4O3 — CID 178075319

IUPAC3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOC1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H26ClF3N4O3/c1-37-21-11-13-35(17-21)12-2-14-38-23-9-6-19(26-32-16-24(34-26)27(29,30)31)15-22(23)33-25(36)10-5-18-3-7-20(28)8-4-18/h3-4,6-9,15-16,21H,2,11-14,17H2,1H3,(H,32,34)(H,33,36)
InChIKeyDJHKXSBTARBWFY-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.23
Rot. Bonds8

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

3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075319) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
PubChem CID178075319
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILESCOC1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C27H26ClF3N4O3/c1-37-21-11-13-35(17-21)12-2-14-38-23-9-6-19(26-32-16-24(34-26)27(29,30)31)15-22(23)33-25(36)10-5-18-3-7-20(28)8-4-18/h3-4,6-9,15-16,21H,2,11-14,17H2,1H3,(H,32,34)(H,33,36)
InChIKeyDJHKXSBTARBWFY-UHFFFAOYSA-N
XLogP5.23
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075319) is 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is COC1CCN(CCCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The InChIKey is DJHKXSBTARBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-37-21-11-13-35(17-21)12-2-14-38-23-9-6-19(26-32-16-24(34-26)27(29,30)31)15-22(23)33-25(36)10-5-18-3-7-20(28)8-4-18/h3-4,6-9,15-16,21H,2,11-14,17H2,1H3,(H,32,34)(H,33,36).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 546.98 g/mol, XLogP of 5.23, 8 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-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).