N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

C28H37F3N6O3S — CID 54597147

IUPACN-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H37F3N6O3S/c1-19-25(32-18-33-26(19)37-11-6-20-4-5-22(28(29,30)31)16-21(20)17-37)27(38)36-14-9-24(10-15-36)35-12-7-23(8-13-35)34(2)41(3,39)40/h4-5,16,18,23-24H,6-15,17H2,1-3H3
InChIKeyRDSZFOGRJPTUOR-UHFFFAOYSA-N
MW594.70 g/mol
LogP3.33
Rot. Bonds5

About N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 54597147) has the molecular formula C28H37F3N6O3S and a molecular weight of 594.70 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID54597147
Molecular FormulaC28H37F3N6O3S
Molecular Weight594.70 g/mol
Exact Mass594.26
IUPAC NameN-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C28H37F3N6O3S/c1-19-25(32-18-33-26(19)37-11-6-20-4-5-22(28(29,30)31)16-21(20)17-37)27(38)36-14-9-24(10-15-36)35-12-7-23(8-13-35)34(2)41(3,39)40/h4-5,16,18,23-24H,6-15,17H2,1-3H3
InChIKeyRDSZFOGRJPTUOR-UHFFFAOYSA-N
XLogP3.33
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 54597147) is N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)ncnc1N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is RDSZFOGRJPTUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O3S/c1-19-25(32-18-33-26(19)37-11-6-20-4-5-22(28(29,30)31)16-21(20)17-37)27(38)36-14-9-24(10-15-36)35-12-7-23(8-13-35)34(2)41(3,39)40/h4-5,16,18,23-24H,6-15,17H2,1-3H3.
What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 594.70 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 54597147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).