N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide

C28H39FN2O4 — CID 98396498

IUPACN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
SMILESCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C[C@@H]1CCCO1
InChIInChI=1S/C28H39FN2O4/c1-2-3-4-5-6-7-12-27(32)31(21-26-11-9-18-35-26)22-28(33)30(20-25-10-8-17-34-25)19-23-13-15-24(29)16-14-23/h8,10,13-17,26H,2-7,9,11-12,18-22H2,1H3/t26-/m0/s1
InChIKeyZBHZRFZUBXOWIS-SANMLTNESA-N
MW486.63 g/mol
LogP5.71
Rot. Bonds15

About N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide (PubChem CID 98396498) has the molecular formula C28H39FN2O4 and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
PubChem CID98396498
Molecular FormulaC28H39FN2O4
Molecular Weight486.63 g/mol
Exact Mass486.29
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
SMILESCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C[C@@H]1CCCO1
InChIInChI=1S/C28H39FN2O4/c1-2-3-4-5-6-7-12-27(32)31(21-26-11-9-18-35-26)22-28(33)30(20-25-10-8-17-34-25)19-23-13-15-24(29)16-14-23/h8,10,13-17,26H,2-7,9,11-12,18-22H2,1H3/t26-/m0/s1
InChIKeyZBHZRFZUBXOWIS-SANMLTNESA-N
XLogP5.71
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
CID 98397338
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)tetradecanamide
CID 42773426
N-butyl-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]hexanamide
CID 93110032
N-butyl-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]pentanamide
CID 93110010
2-(4-fluorophenyl)-N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-propylacetamide
CID 3963586
N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylheptanamide
CID 7237047
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 92519037
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)octanamide
CID 4023101
2-[butyl-(2-methoxyacetyl)amino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 5145346
N-benzyl-2-[ethylsulfonyl(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4174401
N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 7416321

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide (CID 98396498) is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide is CCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C[C@@H]1CCCO1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide?
The InChIKey is ZBHZRFZUBXOWIS-SANMLTNESA-N. The full InChI is InChI=1S/C28H39FN2O4/c1-2-3-4-5-6-7-12-27(32)31(21-26-11-9-18-35-26)22-28(33)30(20-25-10-8-17-34-25)19-23-13-15-24(29)16-14-23/h8,10,13-17,26H,2-7,9,11-12,18-22H2,1H3/t26-/m0/s1.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide?
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide has a molecular weight of 486.63 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide is sourced from PubChem (CID 98396498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).