1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C27H27F4N3O — CID 126696298

IUPAC1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F4N3O/c28-23-11-9-21(10-12-23)18-33-15-13-25(14-16-33)34(19-20-5-2-1-3-6-20)26(35)32-24-8-4-7-22(17-24)27(29,30)31/h1-12,17,25H,13-16,18-19H2,(H,32,35)
InChIKeyRFDFHUJAJZPYMH-UHFFFAOYSA-N
MW485.53 g/mol
LogP6.54
Rot. Bonds6

About 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696298) has the molecular formula C27H27F4N3O and a molecular weight of 485.53 g/mol. Its IUPAC name is 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696298
Molecular FormulaC27H27F4N3O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F4N3O/c28-23-11-9-21(10-12-23)18-33-15-13-25(14-16-33)34(19-20-5-2-1-3-6-20)26(35)32-24-8-4-7-22(17-24)27(29,30)31/h1-12,17,25H,13-16,18-19H2,(H,32,35)
InChIKeyRFDFHUJAJZPYMH-UHFFFAOYSA-N
XLogP6.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696298) is 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RFDFHUJAJZPYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O/c28-23-11-9-21(10-12-23)18-33-15-13-25(14-16-33)34(19-20-5-2-1-3-6-20)26(35)32-24-8-4-7-22(17-24)27(29,30)31/h1-12,17,25H,13-16,18-19H2,(H,32,35).
What are the key properties of 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 485.53 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).