tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate

C30H40F5N5O4S — CID 171475264

About tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 171475264) has the molecular formula C30H40F5N5O4S and a molecular weight of 661.74 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 171475264
• Molecular Formula: C30H40F5N5O4S
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.27
• IUPAC Name: tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CCOC2CCC(N3[C@@H](S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C(F)(F)C1
• InChI: InChI=1S/C30H40F5N5O4S/c1-27(2,3)44-26(42)38-12-10-18(29(31,32)17-38)11-13-43-21-8-6-19(7-9-21)40-25(45)39(24(41)28(40,4)5)20-14-22(30(33,34)35)23(15-36)37-16-20/h14,16,18-19,21,25,45H,6-13,17H2,1-5H3/t18-,19?,21?,25+/m1/s1
• InChIKey: YZHDHCXLTWAARC-WAYLFPLJSA-N
• XLogP: 6.22
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate (CID 171475264) is tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCOC2CCC(N3[C@@H](S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C(F)(F)C1.

What is the InChIKey of tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is YZHDHCXLTWAARC-WAYLFPLJSA-N. The full InChI is InChI=1S/C30H40F5N5O4S/c1-27(2,3)44-26(42)38-12-10-18(29(31,32)17-38)11-13-43-21-8-6-19(7-9-21)40-25(45)39(24(41)28(40,4)5)20-14-22(30(33,34)35)23(15-36)37-16-20/h14,16,18-19,21,25,45H,6-13,17H2,1-5H3/t18-,19?,21?,25+/m1/s1.

What are the key properties of tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 661.74 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[2-[4-[(2R)-3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 171475264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).