tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate

C32H36F2N4O4S — CID 171735170

About tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 171735170) has the molecular formula C32H36F2N4O4S and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 171735170
• Molecular Formula: C32H36F2N4O4S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.24
• IUPAC Name: tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
• SMILES: CC(C)(O)CNc1ccc(-c2sc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)cc1F
• InChI: InChI=1S/C32H36F2N4O4S/c1-31(2,3)42-30(40)37-22-7-6-12-38(17-22)29(39)27-15-23(19-8-9-21(16-35)24(33)13-19)28(43-27)20-10-11-26(25(34)14-20)36-18-32(4,5)41/h8-11,13-15,22,36,41H,6-7,12,17-18H2,1-5H3,(H,37,40)/t22-/m1/s1
• InChIKey: VCSVFOVJKJRWHO-JOCHJYFZSA-N
• XLogP: 6.54
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 171735170) is tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate is CC(C)(O)CNc1ccc(-c2sc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc2-c2ccc(C#N)c(F)c2)cc1F.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is VCSVFOVJKJRWHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H36F2N4O4S/c1-31(2,3)42-30(40)37-22-7-6-12-38(17-22)29(39)27-15-23(19-8-9-21(16-35)24(33)13-19)28(43-27)20-10-11-26(25(34)14-20)36-18-32(4,5)41/h8-11,13-15,22,36,41H,6-7,12,17-18H2,1-5H3,(H,37,40)/t22-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171735170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).