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

C29H39ClF3N5O2S — CID 57963443

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

propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 57963443) has the molecular formula C29H39ClF3N5O2S and a molecular weight of 614.20 g/mol. Its IUPAC name is 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: propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 57963443
• Molecular Formula: C29H39ClF3N5O2S
• Molecular Weight: 614.20 g/mol
• Exact Mass: 613.25
• IUPAC Name: 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(C[C@H](N1C(=O)OC(C)C)CC)N(CC2=CC(=CC(=C2)Cl)C(F)(F)F)C3=NC=C(C=N3)N4CCSCC4
• InChI: InChI=1S/C29H39ClF3N5O2S/c1-5-23-14-25(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/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3/t23-,24+,25?
• InChIKey: NRHUFMNCFHHFCH-XMGLRAKGSA-N
• XLogP: 7.40
• TPSA: 87.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: 815

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.20
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate (CID 57963443) is 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 propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@H]1CC(C[C@H](N1C(=O)OC(C)C)CC)N(CC2=CC(=CC(=C2)Cl)C(F)(F)F)C3=NC=C(C=N3)N4CCSCC4.

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

The InChIKey is NRHUFMNCFHHFCH-XMGLRAKGSA-N. The full InChI is InChI=1S/C29H39ClF3N5O2S/c1-5-23-14-25(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/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3/t23-,24+,25?.

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

propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 614.20 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 57963443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).