1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H32F5N3OS — CID 126711725

IUPAC1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(S(F)(F)(F)(F)F)c2)CC1
InChIInChI=1S/C24H32F5N3OS/c1-3-8-19(2)31-15-13-22(14-16-31)32(18-20-9-5-4-6-10-20)24(33)30-21-11-7-12-23(17-21)34(25,26,27,28)29/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,30,33)
InChIKeyXBXDKHLBZCDASU-UHFFFAOYSA-N
MW505.60 g/mol
LogP8.03
Rot. Bonds8

About 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711725) has the molecular formula C24H32F5N3OS and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711725
Molecular FormulaC24H32F5N3OS
Molecular Weight505.60 g/mol
Exact Mass505.22
IUPAC Name1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(S(F)(F)(F)(F)F)c2)CC1
InChIInChI=1S/C24H32F5N3OS/c1-3-8-19(2)31-15-13-22(14-16-31)32(18-20-9-5-4-6-10-20)24(33)30-21-11-7-12-23(17-21)34(25,26,27,28)29/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,30,33)
InChIKeyXBXDKHLBZCDASU-UHFFFAOYSA-N
XLogP8.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711725) is 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(S(F)(F)(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is XBXDKHLBZCDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F5N3OS/c1-3-8-19(2)31-15-13-22(14-16-31)32(18-20-9-5-4-6-10-20)24(33)30-21-11-7-12-23(17-21)34(25,26,27,28)29/h4-7,9-12,17,19,22H,3,8,13-16,18H2,1-2H3,(H,30,33).
What are the key properties of 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 505.60 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).