N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C29H31F3N6O3S — CID 163246924

IUPACN-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C29H31F3N6O3S/c1-18-6-5-7-19(2)24(18)26-25(29(30,31)32)27(35-28(34-26)36-42(39,40)23-16-33-38(4)17-23)41-22-10-8-20(9-11-22)21-12-14-37(3)15-13-21/h5-11,16-17,21H,12-15H2,1-4H3,(H,34,35,36)
InChIKeyZHNOHITVRVUUED-UHFFFAOYSA-N
MW600.67 g/mol
LogP5.92
Rot. Bonds7

About N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246924) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID163246924
Molecular FormulaC29H31F3N6O3S
Molecular Weight600.67 g/mol
Exact Mass600.21
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F
InChIInChI=1S/C29H31F3N6O3S/c1-18-6-5-7-19(2)24(18)26-25(29(30,31)32)27(35-28(34-26)36-42(39,40)23-16-33-38(4)17-23)41-22-10-8-20(9-11-22)21-12-14-37(3)15-13-21/h5-11,16-17,21H,12-15H2,1-4H3,(H,34,35,36)
InChIKeyZHNOHITVRVUUED-UHFFFAOYSA-N
XLogP5.92
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246924) is N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccc(C3CCN(C)CC3)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is ZHNOHITVRVUUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-18-6-5-7-19(2)24(18)26-25(29(30,31)32)27(35-28(34-26)36-42(39,40)23-16-33-38(4)17-23)41-22-10-8-20(9-11-22)21-12-14-37(3)15-13-21/h5-11,16-17,21H,12-15H2,1-4H3,(H,34,35,36).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 600.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-[4-(1-methylpiperidin-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).