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

C31H43F3N6O4S — CID 53246681

IUPACN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F3N6O4S/c1-21-28(30(41)40-17-13-25(14-18-40)39-15-11-24(12-16-39)38(2)45(3,42)43)36-20-37-29(21)35-19-26-5-4-6-27(44-26)22-7-9-23(10-8-22)31(32,33)34/h7-10,20,24-27H,4-6,11-19H2,1-3H3,(H,35,36,37)/t26-,27+/m0/s1
InChIKeyRXAWUEITZWYJDQ-RRPNLBNLSA-N
MW652.78 g/mol
LogP4.49
Rot. Bonds8

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

N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 53246681) has the molecular formula C31H43F3N6O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
PubChem CID53246681
Molecular FormulaC31H43F3N6O4S
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC NameN-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
SMILESCc1c(NC[C@@H]2CCC[C@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F3N6O4S/c1-21-28(30(41)40-17-13-25(14-18-40)39-15-11-24(12-16-39)38(2)45(3,42)43)36-20-37-29(21)35-19-26-5-4-6-27(44-26)22-7-9-23(10-8-22)31(32,33)34/h7-10,20,24-27H,4-6,11-19H2,1-3H3,(H,35,36,37)/t26-,27+/m0/s1
InChIKeyRXAWUEITZWYJDQ-RRPNLBNLSA-N
XLogP4.49
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-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-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 53246681) is N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-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-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-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-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(NC[C@@H]2CCC[C@H](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-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is RXAWUEITZWYJDQ-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H43F3N6O4S/c1-21-28(30(41)40-17-13-25(14-18-40)39-15-11-24(12-16-39)38(2)45(3,42)43)36-20-37-29(21)35-19-26-5-4-6-27(44-26)22-7-9-23(10-8-22)31(32,33)34/h7-10,20,24-27H,4-6,11-19H2,1-3H3,(H,35,36,37)/t26-,27+/m0/s1.
What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 652.78 g/mol, XLogP of 4.49, 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-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 53246681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).