6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C22H21F3N4O3S — CID 42635096

IUPAC6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1)N1CCCCC1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)32-18-8-6-17(7-9-18)28-21-14-20(26-15-27-21)16-4-10-19(11-5-16)33(30,31)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2,(H,26,27,28)
InChIKeyMBJMKJJABLGJAJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.96
Rot. Bonds6

About 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 42635096) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID42635096
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1)N1CCCCC1
InChIInChI=1S/C22H21F3N4O3S/c23-22(24,25)32-18-8-6-17(7-9-18)28-21-14-20(26-15-27-21)16-4-10-19(11-5-16)33(30,31)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2,(H,26,27,28)
InChIKeyMBJMKJJABLGJAJ-UHFFFAOYSA-N
XLogP4.96
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 68628098
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 42628828
N,N-diethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 58560869
N-(4-phenoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 171989336
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
CID 58560806
6-[4-(2-aminoethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 166112975
3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
CID 143814531
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 108775001
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287

Frequently Asked Questions

What is the IUPAC name of 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 42635096) is 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is O=S(=O)(c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1)N1CCCCC1.
What is the InChIKey of 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is MBJMKJJABLGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c23-22(24,25)32-18-8-6-17(7-9-18)28-21-14-20(26-15-27-21)16-4-10-19(11-5-16)33(30,31)29-12-2-1-3-13-29/h4-11,14-15H,1-3,12-13H2,(H,26,27,28).
What are the key properties of 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 478.50 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 42635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).