trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C20H24F3N5O3S — CID 58464637

IUPACtrans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCC[C@@H]3C(N)=O)n2)cc1
InChIInChI=1S/C20H24F3N5O3S/c1-28(2)32(30,31)14-8-6-13(7-9-14)26-19-25-11-16(20(21,22)23)17(27-19)10-12-4-3-5-15(12)18(24)29/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,24,29)(H,25,26,27)/t12-,15-/m0/s1
InChIKeyPSOVTRWVYYVVEZ-WFASDCNBSA-N
MW471.51 g/mol
LogP2.93
Rot. Bonds7

About trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 58464637) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID58464637
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Nametrans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCC[C@@H]3C(N)=O)n2)cc1
InChIInChI=1S/C20H24F3N5O3S/c1-28(2)32(30,31)14-8-6-13(7-9-14)26-19-25-11-16(20(21,22)23)17(27-19)10-12-4-3-5-15(12)18(24)29/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,24,29)(H,25,26,27)/t12-,15-/m0/s1
InChIKeyPSOVTRWVYYVVEZ-WFASDCNBSA-N
XLogP2.93
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[[2-[4-(phenylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464565
4-[[4-[[(1S,2S)-2-carbamoylcyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-phenylbenzamide
CID 58464612
4-[[4-[[(1S,2S)-2-[(2-amino-2-oxoethyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159941767
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-[(1-methylpiperidin-4-yl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158788863
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[[(1S,2S)-2-(3,3,3-trifluoropropylcarbamoyl)cyclopentyl]methyl]pyrimidin-2-yl]amino]benzamide
CID 158215428
4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157080121
4-[[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159491664
4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 157179899
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157080122
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(4-pyrrolidin-1-ylbutanoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464674
[4-[[4-(cyclobutylmethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58464695
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-propan-2-yloxybenzamide
CID 158138707

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 58464637) is trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is CN(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3CCC[C@@H]3C(N)=O)n2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is PSOVTRWVYYVVEZ-WFASDCNBSA-N. The full InChI is InChI=1S/C20H24F3N5O3S/c1-28(2)32(30,31)14-8-6-13(7-9-14)26-19-25-11-16(20(21,22)23)17(27-19)10-12-4-3-5-15(12)18(24)29/h6-9,11-12,15H,3-5,10H2,1-2H3,(H2,24,29)(H,25,26,27)/t12-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-[4-(dimethylsulfamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 58464637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).