1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride

C12H16Cl2FN3O2 — CID 154905367

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CNCC[C@H]1O
InChIInChI=1S/C12H15ClFN3O2.ClH/c13-8-5-7(1-2-9(8)14)16-12(19)17-10-6-15-4-3-11(10)18;/h1-2,5,10-11,15,18H,3-4,6H2,(H2,16,17,19);1H/t10-,11+;/m0./s1
InChIKeyBPTMOWXEUXLMKP-VZXYPILPSA-N
MW324.18 g/mol
LogP1.75
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride

1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride (PubChem CID 154905367) has the molecular formula C12H16Cl2FN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
PubChem CID154905367
Molecular FormulaC12H16Cl2FN3O2
Molecular Weight324.18 g/mol
Exact Mass323.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CNCC[C@H]1O
InChIInChI=1S/C12H15ClFN3O2.ClH/c13-8-5-7(1-2-9(8)14)16-12(19)17-10-6-15-4-3-11(10)18;/h1-2,5,10-11,15,18H,3-4,6H2,(H2,16,17,19);1H/t10-,11+;/m0./s1
InChIKeyBPTMOWXEUXLMKP-VZXYPILPSA-N
XLogP1.75
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride
CID 154903223
1-(3,5-dichlorophenyl)-3-[(3R,4R)-4-hydroxypiperidin-3-yl]urea
CID 118767524
1-(4-chlorophenyl)-3-[(3S,4S)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]urea
CID 134347569
2-chloro-4-[[(3R,4R)-3-hydroxypiperidin-4-yl]carbamoylamino]-N-propylbenzamide
CID 74235033
1-(4-chlorophenyl)-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 40546318
N-(3-chloro-4-fluorophenyl)-N'-(piperidine-4-carbonyl)oxamide
CID 108530544
N-[3-[[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoylamino]phenyl]-N-methylacetamide
CID 118791285
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
1-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperidin-3-yl]urea
CID 134347434
N-(3-chloro-4-fluorophenyl)-2-[methyl(piperidin-3-yl)amino]acetamide
CID 63643377
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
3-chloro-4-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 82878959

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride (CID 154905367) is 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride is Cl.O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CNCC[C@H]1O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
The InChIKey is BPTMOWXEUXLMKP-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15ClFN3O2.ClH/c13-8-5-7(1-2-9(8)14)16-12(19)17-10-6-15-4-3-11(10)18;/h1-2,5,10-11,15,18H,3-4,6H2,(H2,16,17,19);1H/t10-,11+;/m0./s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride?
1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride has a molecular weight of 324.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3S,4R)-4-hydroxypiperidin-3-yl]urea;hydrochloride is sourced from PubChem (CID 154905367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).