1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea

C18H26FN3O2 — CID 166252401

IUPAC1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea
SMILESO=C(NCC1CC(O)C1)NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c19-15-3-1-13(2-4-15)17-5-6-20-10-14(17)11-22-18(24)21-9-12-7-16(23)8-12/h1-4,12,14,16-17,20,23H,5-11H2,(H2,21,22,24)/t12?,14-,16?,17+/m0/s1
InChIKeyOMCFQGXIRJJTLY-CBPVBMDVSA-N
MW335.42 g/mol
LogP1.59
Rot. Bonds5

About 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea

1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea (PubChem CID 166252401) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea
PubChem CID166252401
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea
SMILESO=C(NCC1CC(O)C1)NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H26FN3O2/c19-15-3-1-13(2-4-15)17-5-6-20-10-14(17)11-22-18(24)21-9-12-7-16(23)8-12/h1-4,12,14,16-17,20,23H,5-11H2,(H2,21,22,24)/t12?,14-,16?,17+/m0/s1
InChIKeyOMCFQGXIRJJTLY-CBPVBMDVSA-N
XLogP1.59
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]urea
CID 166237374
[4-(4-fluorophenyl)piperidin-3-yl]methanamine
CID 82611721
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66006045
2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
CID 70299524
1-[(4-fluorophenyl)methyl]-3-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835587
1-[1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(3-hydroxycyclopentyl)methyl]urea
CID 91651956
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504897
2,2,2-trifluoro-N-[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]acetamide
CID 97184037
N-[(3-hydroxycyclobutyl)methyl]piperidine-4-carboxamide
CID 66006145
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine
CID 70804049
3-(4-fluorophenyl)-N-(pyrrolidin-3-ylmethyl)propanamide;hydrochloride
CID 91660400
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
CID 168915271

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea?
The IUPAC name of 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea (CID 166252401) is 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea.
What is the SMILES notation for 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea?
The canonical SMILES for 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea is O=C(NCC1CC(O)C1)NC[C@@H]1CNCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea?
The InChIKey is OMCFQGXIRJJTLY-CBPVBMDVSA-N. The full InChI is InChI=1S/C18H26FN3O2/c19-15-3-1-13(2-4-15)17-5-6-20-10-14(17)11-22-18(24)21-9-12-7-16(23)8-12/h1-4,12,14,16-17,20,23H,5-11H2,(H2,21,22,24)/t12?,14-,16?,17+/m0/s1.
What are the key properties of 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea?
1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea has a molecular weight of 335.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]methyl]-3-[(3-hydroxycyclobutyl)methyl]urea is sourced from PubChem (CID 166252401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).