N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide (PubChem CID 24717931) has the molecular formula C26H37FN2O2S and a molecular weight of 460.66 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide.

Molecular Properties

Compound Name	N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
PubChem CID	24717931
Molecular Formula	C26H37FN2O2S
Molecular Weight	460.66 g/mol
Exact Mass	460.26
IUPAC Name	N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
SMILES	CCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)CC(C)C
InChI	InChI=1S/C26H37FN2O2S/c1-5-6-7-8-9-25(30)28(16-20(2)3)19-26(31)29(18-24-21(4)14-15-32-24)17-22-10-12-23(27)13-11-22/h10-15,20H,5-9,16-19H2,1-4H3
InChIKey	KLRDQRINXSUJTF-UHFFFAOYSA-N
XLogP	6.18
TPSA	40.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	13
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide (CID 24717931) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide is CCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)CC(C)C.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide?

The InChIKey is KLRDQRINXSUJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O2S/c1-5-6-7-8-9-25(30)28(16-20(2)3)19-26(31)29(18-24-21(4)14-15-32-24)17-22-10-12-23(27)13-11-22/h10-15,20H,5-9,16-19H2,1-4H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide?

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide has a molecular weight of 460.66 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide is sourced from PubChem (CID 24717931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).