propan-2-yl 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

C29H39ClF3N5O4S — CID 76675970

About propan-2-yl 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 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 (PubChem CID 76675970) has the molecular formula C29H39ClF3N5O4S and a molecular weight of 646.18 g/mol. Its IUPAC name is propan-2-yl 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.

Molecular Properties

• Compound Name: propan-2-yl 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
• PubChem CID: 76675970
• Molecular Formula: C29H39ClF3N5O4S
• Molecular Weight: 646.18 g/mol
• Exact Mass: 645.24
• IUPAC Name: propan-2-yl 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
• SMILES: CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)CC(CC)N1C(=O)OC(C)C
• InChI: InChI=1S/C29H39ClF3N5O4S/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/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3
• InChIKey: WGCMHPGPXLGLFL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 95.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.18
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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?

The IUPAC name of propan-2-yl 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 (CID 76675970) is propan-2-yl 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.

What is the SMILES notation for propan-2-yl 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?

The canonical SMILES for propan-2-yl 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 is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCS(=O)(=O)CC3)cn2)CC(CC)N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 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?

The InChIKey is WGCMHPGPXLGLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF3N5O4S/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/h11-13,16-17,19,23-25H,5-10,14-15,18H2,1-4H3.

What are the key properties of propan-2-yl 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 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 has a molecular weight of 646.18 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 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 is sourced from PubChem (CID 76675970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).