3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

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

3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075463) has the molecular formula C28H28F4N4O2 and a molecular weight of 528.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

Compound Name	3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
PubChem CID	178075463
Molecular Formula	C28H28F4N4O2
Molecular Weight	528.55 g/mol
Exact Mass	528.21
IUPAC Name	3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
SMILES	CC(C)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(F)c2)CC1
InChI	InChI=1S/C28H28F4N4O2/c1-18(2)36-12-10-20(11-13-36)17-38-24-8-7-21(27-33-16-25(35-27)28(30,31)32)15-23(24)34-26(37)9-6-19-4-3-5-22(29)14-19/h3-5,7-8,14-16,18,20H,10-13,17H2,1-2H3,(H,33,35)(H,34,37)
InChIKey	XUZMDLUJXOACKA-UHFFFAOYSA-N
XLogP	5.72
TPSA	70.25 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	5.72
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 3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The IUPAC name of 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) is 3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

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

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

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

The InChIKey is XUZMDLUJXOACKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N4O2/c1-18(2)36-12-10-20(11-13-36)17-38-24-8-7-21(27-33-16-25(35-27)28(30,31)32)15-23(24)34-26(37)9-6-19-4-3-5-22(29)14-19/h3-5,7-8,14-16,18,20H,10-13,17H2,1-2H3,(H,33,35)(H,34,37).

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

3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 528.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-N-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).