1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea

C27H28F4N4O — CID 126711444

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea
SMILESCC(c1ccccn1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28F4N4O/c1-19(25-9-5-6-12-32-25)34-13-10-24(11-14-34)35(18-20-7-3-2-4-8-20)26(36)33-23-16-21(27(29,30)31)15-22(28)17-23/h2-9,12,15-17,19,24H,10-11,13-14,18H2,1H3,(H,33,36)
InChIKeySOQADTZSCAPXDX-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.50
Rot. Bonds6

About 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea (PubChem CID 126711444) has the molecular formula C27H28F4N4O and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea
PubChem CID126711444
Molecular FormulaC27H28F4N4O
Molecular Weight500.54 g/mol
Exact Mass500.22
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea
SMILESCC(c1ccccn1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H28F4N4O/c1-19(25-9-5-6-12-32-25)34-13-10-24(11-14-34)35(18-20-7-3-2-4-8-20)26(36)33-23-16-21(27(29,30)31)15-22(28)17-23/h2-9,12,15-17,19,24H,10-11,13-14,18H2,1H3,(H,33,36)
InChIKeySOQADTZSCAPXDX-UHFFFAOYSA-N
XLogP6.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea (CID 126711444) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea is CC(c1ccccn1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea?
The InChIKey is SOQADTZSCAPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O/c1-19(25-9-5-6-12-32-25)34-13-10-24(11-14-34)35(18-20-7-3-2-4-8-20)26(36)33-23-16-21(27(29,30)31)15-22(28)17-23/h2-9,12,15-17,19,24H,10-11,13-14,18H2,1H3,(H,33,36).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1-pyridin-2-ylethyl)piperidin-4-yl]urea has a molecular weight of 500.54 g/mol, XLogP of 6.50, 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-(1-pyridin-2-ylethyl)piperidin-4-yl]urea is sourced from PubChem (CID 126711444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).