N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide

C22H23F3N4O2S — CID 171406372

IUPACN-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Cc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-15-8-7-11-19(29(2)32(3,30)31)17(15)13-27-21-18(22(23,24)25)14-26-20(28-21)12-16-9-5-4-6-10-16/h4-11,14H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyIJDBWEPMXNRONU-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.40
Rot. Bonds7

About N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide

N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 171406372) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide
PubChem CID171406372
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Cc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-15-8-7-11-19(29(2)32(3,30)31)17(15)13-27-21-18(22(23,24)25)14-26-20(28-21)12-16-9-5-4-6-10-16/h4-11,14H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyIJDBWEPMXNRONU-UHFFFAOYSA-N
XLogP4.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide (CID 171406372) is N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide is Cc1cccc(N(C)S(C)(=O)=O)c1CNc1nc(Cc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is IJDBWEPMXNRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-15-8-7-11-19(29(2)32(3,30)31)17(15)13-27-21-18(22(23,24)25)14-26-20(28-21)12-16-9-5-4-6-10-16/h4-11,14H,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-benzyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 171406372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).