1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide

C27H35FN4O3 — CID 130232424

IUPAC1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide
SMILESCc1cc(NC2CCC(CNC(=O)C3(C)CCN(c4ccc(F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H35FN4O3/c1-19-17-23(9-12-25(19)32(34)35)30-22-7-3-20(4-8-22)18-29-26(33)27(2)13-15-31(16-14-27)24-10-5-21(28)6-11-24/h5-6,9-12,17,20,22,30H,3-4,7-8,13-16,18H2,1-2H3,(H,29,33)
InChIKeyDTOXCGWKCZHDKV-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.44
Rot. Bonds7

About 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide

1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide (PubChem CID 130232424) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide
PubChem CID130232424
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide
SMILESCc1cc(NC2CCC(CNC(=O)C3(C)CCN(c4ccc(F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H35FN4O3/c1-19-17-23(9-12-25(19)32(34)35)30-22-7-3-20(4-8-22)18-29-26(33)27(2)13-15-31(16-14-27)24-10-5-21(28)6-11-24/h5-6,9-12,17,20,22,30H,3-4,7-8,13-16,18H2,1-2H3,(H,29,33)
InChIKeyDTOXCGWKCZHDKV-UHFFFAOYSA-N
XLogP5.44
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
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'}

Analyze 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-(4-chlorophenyl)-4-methyl-N-[[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]methyl]piperidine-4-carboxamide
CID 58118444
2-fluoro-1-[4-(3-methyl-4-nitroanilino)cyclohexyl]-3-[1-(4-methylphenyl)piperidin-4-yl]propan-1-one
CID 130232064
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 58576544
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide
CID 58118427
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
1-[4-(2-ethylphenyl)piperazin-1-yl]-2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxyethanone
CID 58118102

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide (CID 130232424) is 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide is Cc1cc(NC2CCC(CNC(=O)C3(C)CCN(c4ccc(F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide?
The InChIKey is DTOXCGWKCZHDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-19-17-23(9-12-25(19)32(34)35)30-22-7-3-20(4-8-22)18-29-26(33)27(2)13-15-31(16-14-27)24-10-5-21(28)6-11-24/h5-6,9-12,17,20,22,30H,3-4,7-8,13-16,18H2,1-2H3,(H,29,33).
What are the key properties of 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide?
1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methyl-N-[[4-(3-methyl-4-nitroanilino)cyclohexyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 130232424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).