dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate

C59H80Cl4F6N10O6S2 — CID 158808806

About dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate

dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 158808806) has the molecular formula C59H80Cl4F6N10O6S2 and a molecular weight of 1345.29 g/mol. Its IUPAC name is dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 158808806
• Molecular Formula: C59H80Cl4F6N10O6S2
• Molecular Weight: 1345.29 g/mol
• Exact Mass: 1342.44
• IUPAC Name: dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCSCC3)cn2)C[C@H](CC)N1C(=O)OC(C)C.ClCCl
• InChI: InChI=1S/C29H39ClF3N5O4S.C29H39ClF3N5O2S.CH2Cl2/c1-5-23-14-25(15-24(6-2)38(23)28(39)42-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-43(40,41)10-8-36;1-5-23-14-25(15-24(6-2)38(23)28(39)40-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-41-10-8-36;2-1-3/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3;11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3;1H2/t2*23-,24+,25?
• InChIKey: IUKKDMLWKVXPPD-HSQBYJFUSA-N
• XLogP: 14.65
• TPSA: 157.74 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.29
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?

The IUPAC name of dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (CID 158808806) is dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate.

What is the SMILES notation for dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?

The canonical SMILES for dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCSCC3)cn2)C[C@H](CC)N1C(=O)OC(C)C.ClCCl.

What is the InChIKey of dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is IUKKDMLWKVXPPD-HSQBYJFUSA-N. The full InChI is InChI=1S/C29H39ClF3N5O4S.C29H39ClF3N5O2S.CH2Cl2/c1-5-23-14-25(15-24(6-2)38(23)28(39)42-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-43(40,41)10-8-36;1-5-23-14-25(15-24(6-2)38(23)28(39)40-19(3)4)37(18-20-11-21(29(31,32)33)13-22(30)12-20)27-34-16-26(17-35-27)36-7-9-41-10-8-36;2-1-3/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3;11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3;1H2/t2*23-,24+,25?;.

What are the key properties of dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?

dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 1345.29 g/mol, XLogP of 14.65, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 158808806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).