1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea

C21H33FN4O3S — CID 86966897

IUPAC1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1
InChIInChI=1S/C21H33FN4O3S/c1-3-13-30(28,29)26-11-8-17(9-12-26)23-21(27)24-18-5-4-10-25(15-18)20-14-16(2)6-7-19(20)22/h6-7,14,17-18H,3-5,8-13,15H2,1-2H3,(H2,23,24,27)
InChIKeyMZBGHBFDWNYBBS-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.61
Rot. Bonds6

About 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea

1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea (PubChem CID 86966897) has the molecular formula C21H33FN4O3S and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
PubChem CID86966897
Molecular FormulaC21H33FN4O3S
Molecular Weight440.59 g/mol
Exact Mass440.23
IUPAC Name1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1
InChIInChI=1S/C21H33FN4O3S/c1-3-13-30(28,29)26-11-8-17(9-12-26)23-21(27)24-18-5-4-10-25(15-18)20-14-16(2)6-7-19(20)22/h6-7,14,17-18H,3-5,8-13,15H2,1-2H3,(H2,23,24,27)
InChIKeyMZBGHBFDWNYBBS-UHFFFAOYSA-N
XLogP2.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]carbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 86966890
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
N-[(3R)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]methanesulfonamide
CID 95629495
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 86967320
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111444175
N-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-pyrazol-1-ylacetamide
CID 95629388
3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
CID 97069908
1-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-N-propylpiperidine-1,4-dicarboxamide
CID 86967402

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea (CID 86966897) is 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea is CCCS(=O)(=O)N1CCC(NC(=O)NC2CCCN(c3cc(C)ccc3F)C2)CC1.
What is the InChIKey of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea?
The InChIKey is MZBGHBFDWNYBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O3S/c1-3-13-30(28,29)26-11-8-17(9-12-26)23-21(27)24-18-5-4-10-25(15-18)20-14-16(2)6-7-19(20)22/h6-7,14,17-18H,3-5,8-13,15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea?
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea has a molecular weight of 440.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 86966897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).