tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate

C33H44F2N4O5 — CID 166040422

About tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 166040422) has the molecular formula C33H44F2N4O5 and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate
• PubChem CID: 166040422
• Molecular Formula: C33H44F2N4O5
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.33
• IUPAC Name: tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1
• InChI: InChI=1S/C33H44F2N4O5/c1-31(2,3)23-9-11-25(12-10-23)39(29(41)26-21-43-19-18-38(26)30(42)44-32(4,5)6)27(22-8-7-17-36-20-22)28(40)37-24-13-15-33(34,35)16-14-24/h7-12,17,20,24,26-27H,13-16,18-19,21H2,1-6H3,(H,37,40)/t26-,27?/m1/s1
• InChIKey: PCLQJNSQFBWRKJ-AVJYQCBHSA-N
• XLogP: 5.78
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate (CID 166040422) is tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC(F)(F)CC1)c1cccnc1.

What is the InChIKey of tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate?

The InChIKey is PCLQJNSQFBWRKJ-AVJYQCBHSA-N. The full InChI is InChI=1S/C33H44F2N4O5/c1-31(2,3)23-9-11-25(12-10-23)39(29(41)26-21-43-19-18-38(26)30(42)44-32(4,5)6)27(22-8-7-17-36-20-22)28(40)37-24-13-15-33(34,35)16-14-24/h7-12,17,20,24,26-27H,13-16,18-19,21H2,1-6H3,(H,37,40)/t26-,27?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(4-tert-butylphenyl)-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 166040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).