(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine

C29H33F6N3O3SSi — CID 57409390

IUPAC(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](NS(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F6N3O3SSi/c1-27(2,3)43(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-36-24)38-42(39,40)37-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35/h4-16,23-24,36-38H,17-19H2,1-3H3/t23-,24+/m1/s1
InChIKeyZQWJUKWPWBCIAF-RPWUZVMVSA-N
MW645.74 g/mol
LogP5.28
Rot. Bonds9

About (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine

(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine (PubChem CID 57409390) has the molecular formula C29H33F6N3O3SSi and a molecular weight of 645.74 g/mol. Its IUPAC name is (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine
PubChem CID57409390
Molecular FormulaC29H33F6N3O3SSi
Molecular Weight645.74 g/mol
Exact Mass645.19
IUPAC Name(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](NS(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H33F6N3O3SSi/c1-27(2,3)43(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-36-24)38-42(39,40)37-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35/h4-16,23-24,36-38H,17-19H2,1-3H3/t23-,24+/m1/s1
InChIKeyZQWJUKWPWBCIAF-RPWUZVMVSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 57409391
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
CID 57409494
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
(E)-6-[tert-butyl(diphenyl)silyl]oxy-2-[3-(trifluoromethyl)phenyl]hex-3-en-2-ol
CID 11260512
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
tert-butyl-[[(3R)-morpholin-3-yl]methoxy]-diphenylsilane;hydrochloride
CID 131732786
[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1,2-diol
CID 71138268
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105
1-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylpyrazole-4-sulfonamide
CID 42284500
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine?
The IUPAC name of (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine (CID 57409390) is (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine is CC(C)(C)[Si](OC[C@@H]1C[C@@H](NS(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine?
The InChIKey is ZQWJUKWPWBCIAF-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H33F6N3O3SSi/c1-27(2,3)43(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-36-24)38-42(39,40)37-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35/h4-16,23-24,36-38H,17-19H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine?
(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine has a molecular weight of 645.74 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine is sourced from PubChem (CID 57409390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).