N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide

About N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide

N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide (PubChem CID 178075400) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide.

Molecular Properties

Compound Name	N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide
PubChem CID	178075400
Molecular Formula	C28H27F3N4O3
Molecular Weight	524.54 g/mol
Exact Mass	524.20
IUPAC Name	N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide
SMILES	CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C)c2)CC1
InChI	InChI=1S/C28H27F3N4O3/c1-18-4-3-5-20(14-18)6-9-26(37)33-23-15-22(27-32-16-25(34-27)28(29,30)31)7-8-24(23)38-17-21-10-12-35(13-11-21)19(2)36/h3-5,7-8,14-16,21H,10-13,17H2,1-2H3,(H,32,34)(H,33,37)
InChIKey	KMKVNRIAOXPRSJ-UHFFFAOYSA-N
XLogP	5.03
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?

The IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide (CID 178075400) is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide.

What is the SMILES notation for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?

The canonical SMILES for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide is CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C)c2)CC1.

What is the InChIKey of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?

The InChIKey is KMKVNRIAOXPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-4-3-5-20(14-18)6-9-26(37)33-23-15-22(27-32-16-25(34-27)28(29,30)31)7-8-24(23)38-17-21-10-12-35(13-11-21)19(2)36/h3-5,7-8,14-16,21H,10-13,17H2,1-2H3,(H,32,34)(H,33,37).

What are the key properties of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?

N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide has a molecular weight of 524.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 178075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).