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

C25H25ClFN3O5 — CID 42773478

IUPAC4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25ClFN3O5/c1-17(2)13-29(25(32)19-7-10-22(26)23(12-19)30(33)34)16-24(31)28(15-21-4-3-11-35-21)14-18-5-8-20(27)9-6-18/h3-12,17H,13-16H2,1-2H3
InChIKeyRCCHARXYBIBJHN-UHFFFAOYSA-N
MW501.94 g/mol
LogP5.31
Rot. Bonds10

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

4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (PubChem CID 42773478) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
PubChem CID42773478
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
SMILESCC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25ClFN3O5/c1-17(2)13-29(25(32)19-7-10-22(26)23(12-19)30(33)34)16-24(31)28(15-21-4-3-11-35-21)14-18-5-8-20(27)9-6-18/h3-12,17H,13-16H2,1-2H3
InChIKeyRCCHARXYBIBJHN-UHFFFAOYSA-N
XLogP5.31
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 55.31
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

2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42773545
3-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3355017
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4302814
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
2-[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3577808
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4058706
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4660130
2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4171568
N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4036222
4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 5054945
4-ethyl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4030396

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide (CID 42773478) is 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide is CC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
The InChIKey is RCCHARXYBIBJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-17(2)13-29(25(32)19-7-10-22(26)23(12-19)30(33)34)16-24(31)28(15-21-4-3-11-35-21)14-18-5-8-20(27)9-6-18/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide?
4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide has a molecular weight of 501.94 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 42773478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).