1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea

C26H33FN4O3 — CID 22480489

IUPAC1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O3/c27-22-7-5-19(6-8-22)17-20-13-15-30(16-14-20)18-21-3-1-2-4-25(21)29-26(32)28-23-9-11-24(12-10-23)31(33)34/h5-12,20-21,25H,1-4,13-18H2,(H2,28,29,32)
InChIKeyVLHOWQOFOBQBCW-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.37
Rot. Bonds7

About 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea

1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea (PubChem CID 22480489) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea
PubChem CID22480489
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H33FN4O3/c27-22-7-5-19(6-8-22)17-20-13-15-30(16-14-20)18-21-3-1-2-4-25(21)29-26(32)28-23-9-11-24(12-10-23)31(33)34/h5-12,20-21,25H,1-4,13-18H2,(H2,28,29,32)
InChIKeyVLHOWQOFOBQBCW-UHFFFAOYSA-N
XLogP5.37
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
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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Related Compounds

1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
CID 10174712
1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]piperidine;ethane
CID 142001258
1-[4-fluoro-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 75184770
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 91479957
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
N-(4-aminophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetamide;dihydrochloride
CID 69100448
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
CID 75424039
4-[2-[cyclohexanecarbonyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 42709597
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42757368
1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
CID 10884773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea (CID 22480489) is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)NC1CCCCC1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea?
The InChIKey is VLHOWQOFOBQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c27-22-7-5-19(6-8-22)17-20-13-15-30(16-14-20)18-21-3-1-2-4-25(21)29-26(32)28-23-9-11-24(12-10-23)31(33)34/h5-12,20-21,25H,1-4,13-18H2,(H2,28,29,32).
What are the key properties of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea?
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea has a molecular weight of 468.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 22480489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).