3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide (PubChem CID 142038068) has the molecular formula C26H23F6NO3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name	3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
PubChem CID	142038068
Molecular Formula	C26H23F6NO3
Molecular Weight	511.46 g/mol
Exact Mass	511.16
IUPAC Name	3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
SMILES	C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1
InChI	InChI=1S/C26H23F6NO3/c1-15-8-20-14-36-23(35)24(20,12-15)13-16-2-5-21(6-3-16)33-22(34)7-4-17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h2-3,5-6,9-11,20H,1,4,7-8,12-14H2,(H,33,34)
InChIKey	FVCGBMZBVLQLPR-UHFFFAOYSA-N
XLogP	6.35
TPSA	55.40 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide (CID 142038068) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide?

The InChIKey is FVCGBMZBVLQLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO3/c1-15-8-20-14-36-23(35)24(20,12-15)13-16-2-5-21(6-3-16)33-22(34)7-4-17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h2-3,5-6,9-11,20H,1,4,7-8,12-14H2,(H,33,34).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide?

3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide has a molecular weight of 511.46 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 142038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).