(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol

C21H23F4NO2S — CID 67392762

IUPAC(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C21H23F4NO2S/c22-16-5-3-15(4-6-16)20(26-18(11-27)13-29-12-14-1-2-14)21(24,25)28-19-9-7-17(23)8-10-19/h3-10,14,18,20,26-27H,1-2,11-13H2/t18-,20+/m1/s1
InChIKeyIGUNAWCWWPXYIY-QUCCMNQESA-N
MW429.48 g/mol
LogP4.77
Rot. Bonds11

About (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol

(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (PubChem CID 67392762) has the molecular formula C21H23F4NO2S and a molecular weight of 429.48 g/mol. Its IUPAC name is (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
PubChem CID67392762
Molecular FormulaC21H23F4NO2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1
InChIInChI=1S/C21H23F4NO2S/c22-16-5-3-15(4-6-16)20(26-18(11-27)13-29-12-14-1-2-14)21(24,25)28-19-9-7-17(23)8-10-19/h3-10,14,18,20,26-27H,1-2,11-13H2/t18-,20+/m1/s1
InChIKeyIGUNAWCWWPXYIY-QUCCMNQESA-N
XLogP4.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-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

(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
CID 91222337
(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
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
3-(cyclopropylmethylsulfanyl)-2-[[2,2-difluoro-2-(4-fluorophenoxy)ethyl]amino]propanoic acid
CID 67370039
(2R)-N-[1-[2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]cyclopropyl]-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 59609050
N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide
CID 59609062
2-(cyclopropylmethylamino)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 61055835
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(1R)-2-cyclopropyl-1-(4-fluorophenyl)ethanamine
CID 94248777
N-(cyclopentylmethyl)-1-(4-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 63446253
(2S)-2-cyclohexyl-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 146197513

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (CID 67392762) is (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.
What is the SMILES notation for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The canonical SMILES for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is OC[C@H](CSCC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)Oc1ccc(F)cc1.
What is the InChIKey of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The InChIKey is IGUNAWCWWPXYIY-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23F4NO2S/c22-16-5-3-15(4-6-16)20(26-18(11-27)13-29-12-14-1-2-14)21(24,25)28-19-9-7-17(23)8-10-19/h3-10,14,18,20,26-27H,1-2,11-13H2/t18-,20+/m1/s1.
What are the key properties of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol has a molecular weight of 429.48 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-2-(4-fluorophenoxy)-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is sourced from PubChem (CID 67392762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).