N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

C30H41F3N6O4S — CID 118258543

IUPACN-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-15-11-24(12-16-39)38-13-9-23(10-14-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-7-8-26(43-25)21-5-4-6-22(17-21)30(31,32)33/h4-6,17,19,23-26H,7-16,18H2,1-3H3,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyKUVZDHORHAFWHX-CLJLJLNGSA-N
MW638.76 g/mol
LogP4.10
Rot. Bonds8

About N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide

N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 118258543) 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-[[(2R,5R)-5-[3-(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-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID118258543
Molecular FormulaC30H41F3N6O4S
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC NameN-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-15-11-24(12-16-39)38-13-9-23(10-14-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-7-8-26(43-25)21-5-4-6-22(17-21)30(31,32)33/h4-6,17,19,23-26H,7-16,18H2,1-3H3,(H,34,35,36)/t25-,26-/m1/s1
InChIKeyKUVZDHORHAFWHX-CLJLJLNGSA-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

Analyze N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide with MolForge

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Related Compounds

[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 71502898
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-phenyloxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]methanesulfonamide
CID 134408147
ethyl 5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylate
CID 58035307
N-[1-[1-[5-methoxy-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 147700086
N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[6-(trifluoromethyl)-3-pyridinyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 58035146
[4-[[(3R,4R)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 90260581
N-[1-[1-[5-cyclopropyl-6-[(3-phenylcyclohexyl)methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 123229688
N-[1-[1-(6-chloro-5-methylpyrimidine-4-carbonyl)piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 58035340
(4-aminopiperidin-1-yl)-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 139546882
5-methyl-6-[[(2R,6S)-6-(3-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68502402
1-[5-methyl-6-[[(6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-one
CID 90352695
N-methyl-N-[1-[1-[5-methyl-6-[2-[(1S,3S)-3-phenylcyclohexyl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 149103037

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(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-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 118258543) is N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(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-[[(2R,5R)-5-[3-(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-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(NC[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)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-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is KUVZDHORHAFWHX-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H41F3N6O4S/c1-20-27(29(40)39-15-11-24(12-16-39)38-13-9-23(10-14-38)37(2)44(3,41)42)35-19-36-28(20)34-18-25-7-8-26(43-25)21-5-4-6-22(17-21)30(31,32)33/h4-6,17,19,23-26H,7-16,18H2,1-3H3,(H,34,35,36)/t25-,26-/m1/s1.
What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-methyl-N-[1-[1-[5-methyl-6-[[(2R,5R)-5-[3-(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-[[(2R,5R)-5-[3-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 118258543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).