1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

C28H35F2N3O2 — CID 11340670

IUPAC1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F
InChIInChI=1S/C28H35F2N3O2/c1-19(34)25-16-24(12-13-26(25)30)31-28(35)32-27-7-3-2-6-22(27)18-33-14-4-5-21(17-33)15-20-8-10-23(29)11-9-20/h8-13,16,21-22,27H,2-7,14-15,17-18H2,1H3,(H2,31,32,35)/t21-,22-,27+/m0/s1
InChIKeyXXFNYXARXWCONM-BCQCSXDESA-N
MW483.60 g/mol
LogP5.80
Rot. Bonds7

About 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11340670) has the molecular formula C28H35F2N3O2 and a molecular weight of 483.60 g/mol. Its IUPAC name is 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11340670
Molecular FormulaC28H35F2N3O2
Molecular Weight483.60 g/mol
Exact Mass483.27
IUPAC Name1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F
InChIInChI=1S/C28H35F2N3O2/c1-19(34)25-16-24(12-13-26(25)30)31-28(35)32-27-7-3-2-6-22(27)18-33-14-4-5-21(17-33)15-20-8-10-23(29)11-9-20/h8-13,16,21-22,27H,2-7,14-15,17-18H2,1H3,(H2,31,32,35)/t21-,22-,27+/m0/s1
InChIKeyXXFNYXARXWCONM-BCQCSXDESA-N
XLogP5.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Dpc-168
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Fluspiperone
CID 166535
3-(3-acetylphenyl)-1-[3-[(2R,4S)-2-[(1S)-1-hydroxypropyl]-4-(phenylmethyl)piperidin-1-yl]propyl]urea
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CID 9892753
5-acetyl-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-6-methyl-2-oxo-4-(3,4,5-trifluorophenyl)-1,4-dihydropyrimidine-3-carboxamide
CID 10556164
1-(3-Acetyl-phenyl)-3-{(1R,2S)-2-[(R)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11385766
1-(3,5-Diacetyl-phenyl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11409583
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 11730796
1-(3-Acetylphenyl)-3-(2-adamantyl)urea
CID 23581967

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11340670) is 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F.
What is the InChIKey of 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is XXFNYXARXWCONM-BCQCSXDESA-N. The full InChI is InChI=1S/C28H35F2N3O2/c1-19(34)25-16-24(12-13-26(25)30)31-28(35)32-27-7-3-2-6-22(27)18-33-14-4-5-21(17-33)15-20-8-10-23(29)11-9-20/h8-13,16,21-22,27H,2-7,14-15,17-18H2,1H3,(H2,31,32,35)/t21-,22-,27+/m0/s1.
What are the key properties of 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 483.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-fluorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).