N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide

C23H34FN3O3 — CID 58525879

IUPACN,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide
SMILESCN(C(=O)CCC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H34FN3O3/c1-26(19-10-6-3-7-11-19)23(28)15-13-20(17-8-4-2-5-9-17)25-21-16-18(24)12-14-22(21)27(29)30/h12,14,16-17,19-20,25H,2-11,13,15H2,1H3
InChIKeyQMYSVMBFVSNVDI-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.67
Rot. Bonds8

About N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide

N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide (PubChem CID 58525879) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide.

Molecular Properties

Compound NameN,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide
PubChem CID58525879
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC NameN,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide
SMILESCN(C(=O)CCC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H34FN3O3/c1-26(19-10-6-3-7-11-19)23(28)15-13-20(17-8-4-2-5-9-17)25-21-16-18(24)12-14-22(21)27(29)30/h12,14,16-17,19-20,25H,2-11,13,15H2,1H3
InChIKeyQMYSVMBFVSNVDI-UHFFFAOYSA-N
XLogP5.67
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide?
The IUPAC name of N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide (CID 58525879) is N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide.
What is the SMILES notation for N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide?
The canonical SMILES for N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide is CN(C(=O)CCC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide?
The InChIKey is QMYSVMBFVSNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-26(19-10-6-3-7-11-19)23(28)15-13-20(17-8-4-2-5-9-17)25-21-16-18(24)12-14-22(21)27(29)30/h12,14,16-17,19-20,25H,2-11,13,15H2,1H3.
What are the key properties of N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide?
N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide has a molecular weight of 419.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dicyclohexyl-4-(5-fluoro-2-nitroanilino)-N-methylbutanamide is sourced from PubChem (CID 58525879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).