4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C25H26F5N5O3S — CID 139433681

IUPAC4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C25H26F5N5O3S/c1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-12-19(27)23(13-18(21)26)39(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1
InChIKeyIONPEZQEVQKZBE-BUKVSMQUSA-N
MW571.57 g/mol
LogP5.13
Rot. Bonds8

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

4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433681) has the molecular formula C25H26F5N5O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433681
Molecular FormulaC25H26F5N5O3S
Molecular Weight571.57 g/mol
Exact Mass571.17
IUPAC Name4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C25H26F5N5O3S/c1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-12-19(27)23(13-18(21)26)39(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1
InChIKeyIONPEZQEVQKZBE-BUKVSMQUSA-N
XLogP5.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433681) is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is IONPEZQEVQKZBE-BUKVSMQUSA-N. The full InChI is InChI=1S/C25H26F5N5O3S/c1-35(2)22-11-16(15-4-3-5-17(10-15)38-25(28,29)30)6-7-20(22)33-21-12-19(27)23(13-18(21)26)39(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 571.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).