N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide

C36H42F3N5O4S — CID 167488447

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2C)c(OC)c1
InChIInChI=1S/C36H42F3N5O4S/c1-26-20-30(43-19-7-16-35(24-43,42(2)3)17-14-27-8-6-9-29(21-27)36(37,38)39)11-13-33(26)49(45,46)44(34-15-18-40-25-41-34)23-28-10-12-31(47-4)22-32(28)48-5/h6,8-13,15,18,20-22,25H,7,14,16-17,19,23-24H2,1-5H3/t35-/m0/s1
InChIKeyOTZBACPIWXCASW-DHUJRADRSA-N
MW697.82 g/mol
LogP6.75
Rot. Bonds12

About N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488447) has the molecular formula C36H42F3N5O4S and a molecular weight of 697.82 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488447
Molecular FormulaC36H42F3N5O4S
Molecular Weight697.82 g/mol
Exact Mass697.29
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2C)c(OC)c1
InChIInChI=1S/C36H42F3N5O4S/c1-26-20-30(43-19-7-16-35(24-43,42(2)3)17-14-27-8-6-9-29(21-27)36(37,38)39)11-13-33(26)49(45,46)44(34-15-18-40-25-41-34)23-28-10-12-31(47-4)22-32(28)48-5/h6,8-13,15,18,20-22,25H,7,14,16-17,19,23-24H2,1-5H3/t35-/m0/s1
InChIKeyOTZBACPIWXCASW-DHUJRADRSA-N
XLogP6.75
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488447) is N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2ccc(N3CCC[C@@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is OTZBACPIWXCASW-DHUJRADRSA-N. The full InChI is InChI=1S/C36H42F3N5O4S/c1-26-20-30(43-19-7-16-35(24-43,42(2)3)17-14-27-8-6-9-29(21-27)36(37,38)39)11-13-33(26)49(45,46)44(34-15-18-40-25-41-34)23-28-10-12-31(47-4)22-32(28)48-5/h6,8-13,15,18,20-22,25H,7,14,16-17,19,23-24H2,1-5H3/t35-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 697.82 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[(3R)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methyl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).