1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H28F3N3O — CID 22966082

IUPAC1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)19-8-4-9-21(16-19)29-22(30)28-12-5-10-20-15-18(11-13-27-20)14-17-6-2-1-3-7-17/h1-4,6-9,16,18,20,27H,5,10-15H2,(H2,28,29,30)/t18-,20-/m1/s1
InChIKeyRTLSFIVMZRUPSU-UYAOXDASSA-N
MW419.49 g/mol
LogP5.22
Rot. Bonds7

About 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 22966082) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID22966082
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)19-8-4-9-21(16-19)29-22(30)28-12-5-10-20-15-18(11-13-27-20)14-17-6-2-1-3-7-17/h1-4,6-9,16,18,20,27H,5,10-15H2,(H2,28,29,30)/t18-,20-/m1/s1
InChIKeyRTLSFIVMZRUPSU-UYAOXDASSA-N
XLogP5.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 22966146
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
CID 22966138
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-[2-(3-fluorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108901125
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-(3-acetylphenyl)-3-[3-[(2R,4S)-4-benzyl-1-ethylpiperidin-2-yl]propyl]urea
CID 22966073
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
1-[3-(aminomethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106016510
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 22966082) is 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RTLSFIVMZRUPSU-UYAOXDASSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)19-8-4-9-21(16-19)29-22(30)28-12-5-10-20-15-18(11-13-27-20)14-17-6-2-1-3-7-17/h1-4,6-9,16,18,20,27H,5,10-15H2,(H2,28,29,30)/t18-,20-/m1/s1.
What are the key properties of 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 419.49 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22966082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).