1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea

C26H33F2N3O3 — CID 55964394

IUPAC1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
SMILESO=C(NCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33F2N3O3/c27-20-1-2-22(28)21(12-20)24(33)19-4-7-31(8-5-19)23(32)3-6-29-25(34)30-26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,12,16-19H,3-11,13-15H2,(H2,29,30,34)
InChIKeyHOJLQGOQILXJAR-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.04
Rot. Bonds6

About 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea

1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea (PubChem CID 55964394) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
PubChem CID55964394
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
SMILESO=C(NCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H33F2N3O3/c27-20-1-2-22(28)21(12-20)24(33)19-4-7-31(8-5-19)23(32)3-6-29-25(34)30-26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,12,16-19H,3-11,13-15H2,(H2,29,30,34)
InChIKeyHOJLQGOQILXJAR-UHFFFAOYSA-N
XLogP4.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 55747786
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706
1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 26534403
N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55845210
N-(1-adamantyl)-1-[2-(3,4-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 68839233
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
N-cyclopropyl-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]propanamide
CID 51087123
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
5-fluoro-2-hydroxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 115673246
(2,5-difluorophenyl)-[1-(furan-3-carbonyl)piperidin-4-yl]methanone
CID 51082686

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea (CID 55964394) is 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea is O=C(NCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea?
The InChIKey is HOJLQGOQILXJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c27-20-1-2-22(28)21(12-20)24(33)19-4-7-31(8-5-19)23(32)3-6-29-25(34)30-26-13-16-9-17(14-26)11-18(10-16)15-26/h1-2,12,16-19H,3-11,13-15H2,(H2,29,30,34).
What are the key properties of 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea?
1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea has a molecular weight of 473.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 55964394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).