3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea

C18H28FN3O2 — CID 97069908

IUPAC3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
SMILESCc1ccc(F)c(N2CCC[C@H](NC(=O)N(C)CC[C@@H](C)O)C2)c1
InChIInChI=1S/C18H28FN3O2/c1-13-6-7-16(19)17(11-13)22-9-4-5-15(12-22)20-18(24)21(3)10-8-14(2)23/h6-7,11,14-15,23H,4-5,8-10,12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyRGVJETPCFRQYHF-CABCVRRESA-N
MW337.44 g/mol
LogP2.52
Rot. Bonds5

About 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea

3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea (PubChem CID 97069908) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
PubChem CID97069908
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea
SMILESCc1ccc(F)c(N2CCC[C@H](NC(=O)N(C)CC[C@@H](C)O)C2)c1
InChIInChI=1S/C18H28FN3O2/c1-13-6-7-16(19)17(11-13)22-9-4-5-15(12-22)20-18(24)21(3)10-8-14(2)23/h6-7,11,14-15,23H,4-5,8-10,12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
InChIKeyRGVJETPCFRQYHF-CABCVRRESA-N
XLogP2.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350
2,5-difluoro-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]benzamide
CID 86965224
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 86965219
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
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897
2-(5-fluoro-1H-indol-3-yl)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]acetamide
CID 86965249
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-(2-methylbutanoyl)piperidine-3-carboxamide
CID 86965317
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-4-oxo-4-phenylbutanamide
CID 86966256
(2S)-2-(benzenesulfonamido)-N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]propanamide
CID 86966235

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The IUPAC name of 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea (CID 97069908) is 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea.
What is the SMILES notation for 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The canonical SMILES for 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea is Cc1ccc(F)c(N2CCC[C@H](NC(=O)N(C)CC[C@@H](C)O)C2)c1.
What is the InChIKey of 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
The InChIKey is RGVJETPCFRQYHF-CABCVRRESA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-13-6-7-16(19)17(11-13)22-9-4-5-15(12-22)20-18(24)21(3)10-8-14(2)23/h6-7,11,14-15,23H,4-5,8-10,12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1.
What are the key properties of 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea?
3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea has a molecular weight of 337.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-1-[(3R)-3-hydroxybutyl]-1-methylurea is sourced from PubChem (CID 97069908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).