N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline

C25H29FN4O2S — CID 46199438

IUPACN-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline
SMILESCCc1cnc(N2CCC(c3ccc(CNc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C25H29FN4O2S/c1-3-18-15-28-25(29-16-18)30-12-10-21(11-13-30)20-6-4-19(5-7-20)17-27-24-9-8-22(14-23(24)26)33(2,31)32/h4-9,14-16,21,27H,3,10-13,17H2,1-2H3
InChIKeyFTXGCSRXNQIVGS-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.58
Rot. Bonds7

About N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline

N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline (PubChem CID 46199438) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline
PubChem CID46199438
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC NameN-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline
SMILESCCc1cnc(N2CCC(c3ccc(CNc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1
InChIInChI=1S/C25H29FN4O2S/c1-3-18-15-28-25(29-16-18)30-12-10-21(11-13-30)20-6-4-19(5-7-20)17-27-24-9-8-22(14-23(24)26)33(2,31)32/h4-9,14-16,21,27H,3,10-13,17H2,1-2H3
InChIKeyFTXGCSRXNQIVGS-UHFFFAOYSA-N
XLogP4.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The IUPAC name of N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline (CID 46199438) is N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline.
What is the SMILES notation for N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The canonical SMILES for N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline is CCc1cnc(N2CCC(c3ccc(CNc4ccc(S(C)(=O)=O)cc4F)cc3)CC2)nc1.
What is the InChIKey of N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline?
The InChIKey is FTXGCSRXNQIVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-3-18-15-28-25(29-16-18)30-12-10-21(11-13-30)20-6-4-19(5-7-20)17-27-24-9-8-22(14-23(24)26)33(2,31)32/h4-9,14-16,21,27H,3,10-13,17H2,1-2H3.
What are the key properties of N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline?
N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline has a molecular weight of 468.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]phenyl]methyl]-2-fluoro-4-methylsulfonylaniline is sourced from PubChem (CID 46199438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).