2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C28H30F5N5O2S — CID 139433466

IUPAC2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C28H30F5N5O2S/c29-21-16-26(41(39,40)37-27-9-10-34-17-35-27)22(30)15-24(21)36-23-8-7-19(14-25(23)38-11-2-1-3-12-38)18-5-4-6-20(13-18)28(31,32)33/h4-6,9-10,13,15-17,19,23,25,36H,1-3,7-8,11-12,14H2,(H,34,35,37)/t19-,23-,25-/m0/s1
InChIKeyKPCRNIZNZGNYJE-QXWFJRNPSA-N
MW595.64 g/mol
LogP6.18
Rot. Bonds7

About 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433466) has the molecular formula C28H30F5N5O2S and a molecular weight of 595.64 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433466
Molecular FormulaC28H30F5N5O2S
Molecular Weight595.64 g/mol
Exact Mass595.20
IUPAC Name2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C28H30F5N5O2S/c29-21-16-26(41(39,40)37-27-9-10-34-17-35-27)22(30)15-24(21)36-23-8-7-19(14-25(23)38-11-2-1-3-12-38)18-5-4-6-20(13-18)28(31,32)33/h4-6,9-10,13,15-17,19,23,25,36H,1-3,7-8,11-12,14H2,(H,34,35,37)/t19-,23-,25-/m0/s1
InChIKeyKPCRNIZNZGNYJE-QXWFJRNPSA-N
XLogP6.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433466) is 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(F)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is KPCRNIZNZGNYJE-QXWFJRNPSA-N. The full InChI is InChI=1S/C28H30F5N5O2S/c29-21-16-26(41(39,40)37-27-9-10-34-17-35-27)22(30)15-24(21)36-23-8-7-19(14-25(23)38-11-2-1-3-12-38)18-5-4-6-20(13-18)28(31,32)33/h4-6,9-10,13,15-17,19,23,25,36H,1-3,7-8,11-12,14H2,(H,34,35,37)/t19-,23-,25-/m0/s1.
What are the key properties of 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 595.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).