[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

C33H33ClF5N3O6S — CID 135155416

IUPAC[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClF5N3O6S/c34-22-9-7-21(8-10-22)32(35,36)29(30(43)41-24-11-12-25(41)18-23(40)17-24)42(48-31(44)33(37,38)39)49(45,46)28-14-6-19-15-27(13-5-20(19)16-28)47-26-3-1-2-4-26/h5-10,13-16,23-26,29H,1-4,11-12,17-18,40H2/t23?,24?,25?,29-/m0/s1
InChIKeyUQPKPNPXDGMMLB-BJAHXOIFSA-N
MW730.15 g/mol
LogP6.47
Rot. Bonds9

About [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 135155416) has the molecular formula C33H33ClF5N3O6S and a molecular weight of 730.15 g/mol. Its IUPAC name is [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
PubChem CID135155416
Molecular FormulaC33H33ClF5N3O6S
Molecular Weight730.15 g/mol
Exact Mass729.17
IUPAC Name[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C33H33ClF5N3O6S/c34-22-9-7-21(8-10-22)32(35,36)29(30(43)41-24-11-12-25(41)18-23(40)17-24)42(48-31(44)33(37,38)39)49(45,46)28-14-6-19-15-27(13-5-20(19)16-28)47-26-3-1-2-4-26/h5-10,13-16,23-26,29H,1-4,11-12,17-18,40H2/t23?,24?,25?,29-/m0/s1
InChIKeyUQPKPNPXDGMMLB-BJAHXOIFSA-N
XLogP6.47
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.15
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 135155416) is [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is NC1CC2CCC(C1)N2C(=O)[C@H](N(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is UQPKPNPXDGMMLB-BJAHXOIFSA-N. The full InChI is InChI=1S/C33H33ClF5N3O6S/c34-22-9-7-21(8-10-22)32(35,36)29(30(43)41-24-11-12-25(41)18-23(40)17-24)42(48-31(44)33(37,38)39)49(45,46)28-14-6-19-15-27(13-5-20(19)16-28)47-26-3-1-2-4-26/h5-10,13-16,23-26,29H,1-4,11-12,17-18,40H2/t23?,24?,25?,29-/m0/s1.
What are the key properties of [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate?
[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 730.15 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135155416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).