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

C32H44F3N5O4S — CID 58035134

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

N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 58035134) has the molecular formula C32H44F3N5O4S and a molecular weight of 651.80 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
• PubChem CID: 58035134
• Molecular Formula: C32H44F3N5O4S
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.31
• IUPAC Name: N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
• SMILES: Cc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C32H44F3N5O4S/c1-22-28(12-11-27-5-4-6-29(44-27)23-7-9-24(10-8-23)32(33,34)35)36-21-37-30(22)31(41)40-19-15-26(16-20-40)39-17-13-25(14-18-39)38(2)45(3,42)43/h7-10,21,25-27,29H,4-6,11-20H2,1-3H3/t27-,29+/m1/s1
• InChIKey: GMEDMAYNIFWDSN-PXJZQJOASA-N
• XLogP: 5.01
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide (CID 58035134) is N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is Cc1c(CC[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-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

The InChIKey is GMEDMAYNIFWDSN-PXJZQJOASA-N. The full InChI is InChI=1S/C32H44F3N5O4S/c1-22-28(12-11-27-5-4-6-29(44-27)23-7-9-24(10-8-23)32(33,34)35)36-21-37-30(22)31(41)40-19-15-26(16-20-40)39-17-13-25(14-18-39)38(2)45(3,42)43/h7-10,21,25-27,29H,4-6,11-20H2,1-3H3/t27-,29+/m1/s1.

What are the key properties of N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide?

N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 651.80 g/mol, XLogP of 5.01, 8 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-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 58035134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).