trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine

C19H23F4N3O2S2 — CID 148527607

IUPACtrans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N3O2S2/c1-26(2)16-6-4-3-5-14(16)25-15-10-13(20)17(9-12(15)19(21,22)23)30(27,28)11-18-24-7-8-29-18/h7-10,14,16,25H,3-6,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyMPQLEZQLVRMVHP-HOCLYGCPSA-N
MW465.54 g/mol
LogP4.56
Rot. Bonds6

About trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine

trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 148527607) has the molecular formula C19H23F4N3O2S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID148527607
Molecular FormulaC19H23F4N3O2S2
Molecular Weight465.54 g/mol
Exact Mass465.12
IUPAC Nametrans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C19H23F4N3O2S2/c1-26(2)16-6-4-3-5-14(16)25-15-10-13(20)17(9-12(15)19(21,22)23)30(27,28)11-18-24-7-8-29-18/h7-10,14,16,25H,3-6,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyMPQLEZQLVRMVHP-HOCLYGCPSA-N
XLogP4.56
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine with MolForge

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Related Compounds

US10457654, Example 65
CID 134429978
US10457654, Example 91
CID 134438081
US10457654, Example 15
CID 134438181
US10457654, Example 51
CID 134438203
US10457654, Example 64
CID 134438236
US10457654, Example 57
CID 134438286
US11174268, Example 297
CID 134585164
US11174268, Example 274
CID 134585504
N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 59230400
N-(4-(2-((Trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)cyclohexane sulfonamide
CID 66610409
2,4-Difluoro-N-(4-(2-((trifluoromethylsulfonamido)methyl)thiazol-5-yl)phenyl)benzenesulfonamide
CID 66610552
2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
CID 70824124

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine (CID 148527607) is trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is MPQLEZQLVRMVHP-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H23F4N3O2S2/c1-26(2)16-6-4-3-5-14(16)25-15-10-13(20)17(9-12(15)19(21,22)23)30(27,28)11-18-24-7-8-29-18/h7-10,14,16,25H,3-6,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine?
trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 465.54 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-[5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)-2-(trifluoromethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 148527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).