tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C35H42BrF2N3O4S — CID 142387212

About tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 142387212) has the molecular formula C35H42BrF2N3O4S and a molecular weight of 718.71 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
• PubChem CID: 142387212
• Molecular Formula: C35H42BrF2N3O4S
• Molecular Weight: 718.71 g/mol
• Exact Mass: 717.20
• IUPAC Name: tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
• SMILES: CN(Sc1ccc2cc(OC3CCCC3)ccc2c1)C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C35H42BrF2N3O4S/c1-34(2,3)45-33(43)39-27-17-19-41(20-18-27)32(42)31(35(37,38)25-11-13-26(36)14-12-25)40(4)46-30-16-10-23-21-29(15-9-24(23)22-30)44-28-7-5-6-8-28/h9-16,21-22,27-28,31H,5-8,17-20H2,1-4H3,(H,39,43)
• InChIKey: RIEUPAHQWYNBFH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.71
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 142387212) is tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CN(Sc1ccc2cc(OC3CCCC3)ccc2c1)C(C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

The InChIKey is RIEUPAHQWYNBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrF2N3O4S/c1-34(2,3)45-33(43)39-27-17-19-41(20-18-27)32(42)31(35(37,38)25-11-13-26(36)14-12-25)40(4)46-30-16-10-23-21-29(15-9-24(23)22-30)44-28-7-5-6-8-28/h9-16,21-22,27-28,31H,5-8,17-20H2,1-4H3,(H,39,43).

What are the key properties of tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 718.71 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(4-bromophenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanyl-methylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142387212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).