tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate

C39H49F2N3O5S — CID 142387725

About tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate (PubChem CID 142387725) has the molecular formula C39H49F2N3O5S and a molecular weight of 709.90 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
• PubChem CID: 142387725
• Molecular Formula: C39H49F2N3O5S
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.34
• IUPAC Name: tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
• SMILES: CN(Sc1ccc(OCC2CCCCC2)cc1)C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C39H49F2N3O5S/c1-38(2,3)49-37(46)42-30-23-25-44(26-24-30)36(45)35(39(40,41)29-15-17-33(18-16-29)48-32-13-9-6-10-14-32)43(4)50-34-21-19-31(20-22-34)47-27-28-11-7-5-8-12-28/h6,9-10,13-22,28,30,35H,5,7-8,11-12,23-27H2,1-4H3,(H,42,46)
• InChIKey: QUJDZAMPUDLBRW-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate (CID 142387725) is tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate is CN(Sc1ccc(OCC2CCCCC2)cc1)C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate?

The InChIKey is QUJDZAMPUDLBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N3O5S/c1-38(2,3)49-37(46)42-30-23-25-44(26-24-30)36(45)35(39(40,41)29-15-17-33(18-16-29)48-32-13-9-6-10-14-32)43(4)50-34-21-19-31(20-22-34)47-27-28-11-7-5-8-12-28/h6,9-10,13-22,28,30,35H,5,7-8,11-12,23-27H2,1-4H3,(H,42,46).

What are the key properties of tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate has a molecular weight of 709.90 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142387725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).