(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine

C27H37F4NO2SSi — CID 67391448

IUPAC(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C27H37F4NO2SSi/c1-26(2,3)36(4,5)33-16-23(18-35-17-19-6-7-19)32-25(20-8-10-21(28)11-9-20)27(30,31)34-24-14-12-22(29)13-15-24/h8-15,19,23,25,32H,6-7,16-18H2,1-5H3/t23-,25+/m1/s1
InChIKeyAEYICJBQNGMDRF-NOZRDPDXSA-N
MW543.74 g/mol
LogP7.80
Rot. Bonds13

About (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine

(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine (PubChem CID 67391448) has the molecular formula C27H37F4NO2SSi and a molecular weight of 543.74 g/mol. Its IUPAC name is (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine
PubChem CID67391448
Molecular FormulaC27H37F4NO2SSi
Molecular Weight543.74 g/mol
Exact Mass543.23
IUPAC Name(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C27H37F4NO2SSi/c1-26(2,3)36(4,5)33-16-23(18-35-17-19-6-7-19)32-25(20-8-10-21(28)11-9-20)27(30,31)34-24-14-12-22(29)13-15-24/h8-15,19,23,25,32H,6-7,16-18H2,1-5H3/t23-,25+/m1/s1
InChIKeyAEYICJBQNGMDRF-NOZRDPDXSA-N
XLogP7.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine?
The IUPAC name of (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine (CID 67391448) is (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine.
What is the SMILES notation for (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine?
The canonical SMILES for (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine is CC(C)(C)[Si](C)(C)OC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1.
What is the InChIKey of (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine?
The InChIKey is AEYICJBQNGMDRF-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H37F4NO2SSi/c1-26(2,3)36(4,5)33-16-23(18-35-17-19-6-7-19)32-25(20-8-10-21(28)11-9-20)27(30,31)34-24-14-12-22(29)13-15-24/h8-15,19,23,25,32H,6-7,16-18H2,1-5H3/t23-,25+/m1/s1.
What are the key properties of (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine?
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine has a molecular weight of 543.74 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethylsulfanyl)-N-[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]propan-2-amine is sourced from PubChem (CID 67391448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).