1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C23H28F3N3O2 — CID 86972447

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOCC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O2/c1-31-16-21(18-8-5-9-19(14-18)23(24,25)26)28-22(30)27-20-10-12-29(13-11-20)15-17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3,(H2,27,28,30)
InChIKeyDOKHLOYYCVPMEW-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.36
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 86972447) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID86972447
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCOCC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O2/c1-31-16-21(18-8-5-9-19(14-18)23(24,25)26)28-22(30)27-20-10-12-29(13-11-20)15-17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3,(H2,27,28,30)
InChIKeyDOKHLOYYCVPMEW-UHFFFAOYSA-N
XLogP4.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
N-(1-benzylpiperidin-4-yl)-2-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]butanamide
CID 68869568
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
3-phenyl-3-[[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamoylamino]propanoic acid
CID 45268644
N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 123647467
(2S)-N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 118547816
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621
(2R)-N-[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95771540
methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
CID 7529321
3-ethoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 55945762

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 86972447) is 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is COCC(NC(=O)NC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is DOKHLOYYCVPMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-31-16-21(18-8-5-9-19(14-18)23(24,25)26)28-22(30)27-20-10-12-29(13-11-20)15-17-6-3-2-4-7-17/h2-9,14,20-21H,10-13,15-16H2,1H3,(H2,27,28,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 435.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 86972447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).