tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate

C35H58FN5O5S — CID 59780689

About tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 59780689) has the molecular formula C35H58FN5O5S and a molecular weight of 679.94 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 59780689
• Molecular Formula: C35H58FN5O5S
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.41
• IUPAC Name: tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CC(C)CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
• InChI: InChI=1S/C35H58FN5O5S/c1-27(2)25-41(33(42)26-38-20-22-39(23-21-38)34(43)46-35(3,4)5)31-12-15-37(16-13-31)17-14-32(29-8-7-9-30(36)24-29)28-10-18-40(19-11-28)47(6,44)45/h7-9,24,27-28,31-32H,10-23,25-26H2,1-6H3/t32-/m1/s1
• InChIKey: IUABOIHPOJEQSO-JGCGQSQUSA-N
• XLogP: 4.47
• TPSA: 93.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 59780689) is tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C1CCN(CC[C@@H](c2cccc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is IUABOIHPOJEQSO-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H58FN5O5S/c1-27(2)25-41(33(42)26-38-20-22-39(23-21-38)34(43)46-35(3,4)5)31-12-15-37(16-13-31)17-14-32(29-8-7-9-30(36)24-29)28-10-18-40(19-11-28)47(6,44)45/h7-9,24,27-28,31-32H,10-23,25-26H2,1-6H3/t32-/m1/s1.

What are the key properties of tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 679.94 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-(2-methylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 59780689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).