N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide

C28H37F3N4O4 — CID 5199452

IUPACN-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3N4O4/c1-2-3-4-5-6-7-8-9-10-14-26(36)32-19-20-34(25-13-11-12-22(21-25)28(29,30)31)27(37)33-23-15-17-24(18-16-23)35(38)39/h11-13,15-18,21H,2-10,14,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyLYMAKYBSYNEQBZ-UHFFFAOYSA-N
MW550.62 g/mol
LogP7.69
Rot. Bonds16

About N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide

N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide (PubChem CID 5199452) has the molecular formula C28H37F3N4O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide.

Molecular Properties

Compound NameN-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
PubChem CID5199452
Molecular FormulaC28H37F3N4O4
Molecular Weight550.62 g/mol
Exact Mass550.28
IUPAC NameN-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H37F3N4O4/c1-2-3-4-5-6-7-8-9-10-14-26(36)32-19-20-34(25-13-11-12-22(21-25)28(29,30)31)27(37)33-23-15-17-24(18-16-23)35(38)39/h11-13,15-18,21H,2-10,14,19-20H2,1H3,(H,32,36)(H,33,37)
InChIKeyLYMAKYBSYNEQBZ-UHFFFAOYSA-N
XLogP7.69
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
CID 3720684
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]cyclohexanecarboxamide
CID 42700449
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide?
The IUPAC name of N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide (CID 5199452) is N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide.
What is the SMILES notation for N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide?
The canonical SMILES for N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide is CCCCCCCCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide?
The InChIKey is LYMAKYBSYNEQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O4/c1-2-3-4-5-6-7-8-9-10-14-26(36)32-19-20-34(25-13-11-12-22(21-25)28(29,30)31)27(37)33-23-15-17-24(18-16-23)35(38)39/h11-13,15-18,21H,2-10,14,19-20H2,1H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide?
N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide has a molecular weight of 550.62 g/mol, XLogP of 7.69, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide is sourced from PubChem (CID 5199452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).