(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol

C21H25ClF3NOS — CID 59145431

IUPAC(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol
SMILESCCC[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H25ClF3NOS/c1-2-10-20(26,14-27)11-4-5-15-8-9-18(13-19(15)22)28-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13,27H,2,4-5,10-11,14,26H2,1H3/t20-/m1/s1
InChIKeyGMSDAJJWZPURMO-HXUWFJFHSA-N
MW431.95 g/mol
LogP6.32
Rot. Bonds9

About (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol

(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol (PubChem CID 59145431) has the molecular formula C21H25ClF3NOS and a molecular weight of 431.95 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol
PubChem CID59145431
Molecular FormulaC21H25ClF3NOS
Molecular Weight431.95 g/mol
Exact Mass431.13
IUPAC Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol
SMILESCCC[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H25ClF3NOS/c1-2-10-20(26,14-27)11-4-5-15-8-9-18(13-19(15)22)28-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13,27H,2,4-5,10-11,14,26H2,1H3/t20-/m1/s1
InChIKeyGMSDAJJWZPURMO-HXUWFJFHSA-N
XLogP6.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-Amino-2-{2-[3-chloro-2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 46202559
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10200094
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
2-Amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
CID 23399167
3-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 23399169
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 23399176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol (CID 59145431) is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol is CCC[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol?
The InChIKey is GMSDAJJWZPURMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClF3NOS/c1-2-10-20(26,14-27)11-4-5-15-8-9-18(13-19(15)22)28-17-7-3-6-16(12-17)21(23,24)25/h3,6-9,12-13,27H,2,4-5,10-11,14,26H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol?
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol has a molecular weight of 431.95 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol is sourced from PubChem (CID 59145431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).