N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

C30H41F3N6O4S — CID 46833746

IUPACN-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NCC2CCC(c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-16-12-24(13-17-39)38-14-10-23(11-15-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-8-9-26(43-25)21-4-6-22(7-5-21)30(31,32)33/h4-7,19,23-26H,8-18H2,1-3H3,(H,34,35,36)
InChIKeyUDUAYTSGCWSRIF-UHFFFAOYSA-N
MW638.76 g/mol
LogP4.10
Rot. Bonds8

About N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 46833746) has the molecular formula C30H41F3N6O4S and a molecular weight of 638.76 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID46833746
Molecular FormulaC30H41F3N6O4S
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC NameN-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NCC2CCC(c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-16-12-24(13-17-39)38-14-10-23(11-15-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-8-9-26(43-25)21-4-6-22(7-5-21)30(31,32)33/h4-7,19,23-26H,8-18H2,1-3H3,(H,34,35,36)
InChIKeyUDUAYTSGCWSRIF-UHFFFAOYSA-N
XLogP4.10
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 46833746) is N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(NCC2CCC(c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is UDUAYTSGCWSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-16-12-24(13-17-39)38-14-10-23(11-15-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-8-9-26(43-25)21-4-6-22(7-5-21)30(31,32)33/h4-7,19,23-26H,8-18H2,1-3H3,(H,34,35,36).
What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 638.76 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 46833746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).