1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea

C25H29F4N3O2 — CID 126711446

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCOC2)CC1
InChIInChI=1S/C25H29F4N3O2/c26-21-12-20(25(27,28)29)13-22(14-21)30-24(33)32(16-18-4-2-1-3-5-18)23-6-9-31(10-7-23)15-19-8-11-34-17-19/h1-5,12-14,19,23H,6-11,15-17H2,(H,30,33)
InChIKeyXFHZWPUFIJHALD-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.38
Rot. Bonds6

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea (PubChem CID 126711446) has the molecular formula C25H29F4N3O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea
PubChem CID126711446
Molecular FormulaC25H29F4N3O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCOC2)CC1
InChIInChI=1S/C25H29F4N3O2/c26-21-12-20(25(27,28)29)13-22(14-21)30-24(33)32(16-18-4-2-1-3-5-18)23-6-9-31(10-7-23)15-19-8-11-34-17-19/h1-5,12-14,19,23H,6-11,15-17H2,(H,30,33)
InChIKeyXFHZWPUFIJHALD-UHFFFAOYSA-N
XLogP5.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396004
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011
N-(1-benzyl-4-piperidinyl)-N'-(4-fluorophenyl)urea
CID 6465310
N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
CID 6471104
1-(3,3-Diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 16737985
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(2-trifluoromethyl-phenyl)-urea
CID 22393362
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 22393474
4-(2-ethylbutyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071977
1-[3-(4-Pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 44546660
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[(3R)-oxolane-3-carbonyl]piperidin-4-yl]urea
CID 118395988
1-[1-(Oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409072
1-[1-(Oxolane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409074

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea (CID 126711446) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea is O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCOC2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea?
The InChIKey is XFHZWPUFIJHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O2/c26-21-12-20(25(27,28)29)13-22(14-21)30-24(33)32(16-18-4-2-1-3-5-18)23-6-9-31(10-7-23)15-19-8-11-34-17-19/h1-5,12-14,19,23H,6-11,15-17H2,(H,30,33).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea has a molecular weight of 479.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 126711446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).