N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide

C26H28FN3O5 — CID 4993688

IUPACN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28FN3O5/c1-18(2)14-29(26(32)21-9-6-19(3)24(13-21)30(33)34)17-25(31)28(16-23-5-4-12-35-23)15-20-7-10-22(27)11-8-20/h4-13,18H,14-17H2,1-3H3
InChIKeyWFJBTOYPOPOJPN-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.96
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 4993688) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID4993688
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28FN3O5/c1-18(2)14-29(26(32)21-9-6-19(3)24(13-21)30(33)34)17-25(31)28(16-23-5-4-12-35-23)15-20-7-10-22(27)11-8-20/h4-13,18H,14-17H2,1-3H3
InChIKeyWFJBTOYPOPOJPN-UHFFFAOYSA-N
XLogP4.96
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(Furan-2-carbonyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 873408
(4-(3,5-Dinitrobenzoyl)piperazin-1-yl)(furan-2-yl)methanone
CID 1931247
1-(2-Methylphenyl)-4-[(5-nitro-2-furyl)methyl]piperazine
CID 785711
[4-(Furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 974125
N-[2-(2-furyl)-1-(4-morpholinylcarbonyl)vinyl]-4-nitrobenzamide
CID 1204381
N-(2-furylmethyl)-2-(4-morpholinyl)-5-nitrobenzamide
CID 2984647
1-Ethyl-4-(furan-2-ylmethylamino)-3-nitroquinolin-2-one
CID 3527462
N-[4-(dimethylamino)benzyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 16013214
1-(Furan-2-ylmethyl)-3-(3-nitrophenyl)quinoxalin-2-one
CID 129286601
N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide
CID 773665
N-(2-furylmethyl)-3-[(4-methylbenzoyl)amino]benzamide
CID 2221556
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2418860

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide (CID 4993688) is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is WFJBTOYPOPOJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-18(2)14-29(26(32)21-9-6-19(3)24(13-21)30(33)34)17-25(31)28(16-23-5-4-12-35-23)15-20-7-10-22(27)11-8-20/h4-13,18H,14-17H2,1-3H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide?
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 481.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4993688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).