(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol

C26H27ClF3NS — CID 155238004

IUPAC(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
SMILESC[C@H](CCS)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClF3NS/c1-19(15-16-32)31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,23,32H,15-18H2,1H3/t19-/m1/s1
InChIKeyQXIMAURVMNZNON-LJQANCHMSA-N
MW478.02 g/mol
LogP7.70
Rot. Bonds9

About (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol

(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol (PubChem CID 155238004) has the molecular formula C26H27ClF3NS and a molecular weight of 478.02 g/mol. Its IUPAC name is (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol.

Molecular Properties

Compound Name(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
PubChem CID155238004
Molecular FormulaC26H27ClF3NS
Molecular Weight478.02 g/mol
Exact Mass477.15
IUPAC Name(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol
SMILESC[C@H](CCS)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27ClF3NS/c1-19(15-16-32)31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,23,32H,15-18H2,1H3/t19-/m1/s1
InChIKeyQXIMAURVMNZNON-LJQANCHMSA-N
XLogP7.70
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol with MolForge

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Related Compounds

(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-pyrrolidin-3-yloxybutan-2-amine
CID 155237782
4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-ol;ethane
CID 144886289
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-4-[(3R)-1-methylsulfonylpiperidin-3-yl]oxybutan-2-amine
CID 118224562
(2R,4S)-4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 126652750
[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 123450815
(2S,4S)-4-[(3R)-3-[[2-chloro-3-(1,1-difluoroethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-1-methylsulfanylpyrrolidine-2-carboxylic acid
CID 155237798
4-O-tert-butyl 1-O-[[4-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]-2-fluoro-6-methylsulfonylphenyl]methyl] (E)-but-2-enedioate
CID 126652772
N-[2-(1-benzofuran-2-yl)ethyl]-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,2-diphenylethanamine
CID 67497118
2-[3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yloxy]phenyl]acetic acid
CID 68865268
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride
CID 68980518
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-1,2-oxazol-5-yl]-N,N-di(propan-2-yl)acetamide
CID 90740093

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol?
The IUPAC name of (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol (CID 155238004) is (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol.
What is the SMILES notation for (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol?
The canonical SMILES for (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol is C[C@H](CCS)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol?
The InChIKey is QXIMAURVMNZNON-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClF3NS/c1-19(15-16-32)31(17-22-13-8-14-24(25(22)27)26(28,29)30)18-23(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,23,32H,15-18H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol?
(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol has a molecular weight of 478.02 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butane-1-thiol is sourced from PubChem (CID 155238004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).