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

C25H31F4N3OS — CID 126711514

IUPAC1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea
SMILESCSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F4N3OS/c1-18(34-2)8-11-31-12-9-23(10-13-31)32(17-19-6-4-3-5-7-19)24(33)30-22-15-20(25(27,28)29)14-21(26)16-22/h3-7,14-16,18,23H,8-13,17H2,1-2H3,(H,30,33)
InChIKeyRLITWEVVTXLNFB-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.48
Rot. Bonds8

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

1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea (PubChem CID 126711514) has the molecular formula C25H31F4N3OS and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea
PubChem CID126711514
Molecular FormulaC25H31F4N3OS
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea
SMILESCSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F4N3OS/c1-18(34-2)8-11-31-12-9-23(10-13-31)32(17-19-6-4-3-5-7-19)24(33)30-22-15-20(25(27,28)29)14-21(26)16-22/h3-7,14-16,18,23H,8-13,17H2,1-2H3,(H,30,33)
InChIKeyRLITWEVVTXLNFB-UHFFFAOYSA-N
XLogP6.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.48
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-(3-methylsulfanylbutyl)piperidin-4-yl]urea?
The IUPAC name of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea (CID 126711514) is 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea is CSC(C)CCN1CCC(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-(3-methylsulfanylbutyl)piperidin-4-yl]urea?
The InChIKey is RLITWEVVTXLNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3OS/c1-18(34-2)8-11-31-12-9-23(10-13-31)32(17-19-6-4-3-5-7-19)24(33)30-22-15-20(25(27,28)29)14-21(26)16-22/h3-7,14-16,18,23H,8-13,17H2,1-2H3,(H,30,33).
What are the key properties of 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea?
1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea has a molecular weight of 497.60 g/mol, XLogP of 6.48, 8 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-(3-methylsulfanylbutyl)piperidin-4-yl]urea is sourced from PubChem (CID 126711514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).