(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol

C23H23F4NOS — CID 68957948

IUPAC(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol
SMILESOC[C@H](CSCc1ccccc1)N[C@@](C#CC1CC1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H23F4NOS/c24-20-10-8-19(9-11-20)22(23(25,26)27,13-12-17-6-7-17)28-21(14-29)16-30-15-18-4-2-1-3-5-18/h1-5,8-11,17,21,28-29H,6-7,14-16H2/t21-,22+/m1/s1
InChIKeyOBWRMECXPOXCAY-YADHBBJMSA-N
MW437.50 g/mol
LogP4.88
Rot. Bonds8

About (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol

(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol (PubChem CID 68957948) has the molecular formula C23H23F4NOS and a molecular weight of 437.50 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol
PubChem CID68957948
Molecular FormulaC23H23F4NOS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol
SMILESOC[C@H](CSCc1ccccc1)N[C@@](C#CC1CC1)(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C23H23F4NOS/c24-20-10-8-19(9-11-20)22(23(25,26)27,13-12-17-6-7-17)28-21(14-29)16-30-15-18-4-2-1-3-5-18/h1-5,8-11,17,21,28-29H,6-7,14-16H2/t21-,22+/m1/s1
InChIKeyOBWRMECXPOXCAY-YADHBBJMSA-N
XLogP4.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol (CID 68957948) is (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol is OC[C@H](CSCc1ccccc1)N[C@@](C#CC1CC1)(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol?
The InChIKey is OBWRMECXPOXCAY-YADHBBJMSA-N. The full InChI is InChI=1S/C23H23F4NOS/c24-20-10-8-19(9-11-20)22(23(25,26)27,13-12-17-6-7-17)28-21(14-29)16-30-15-18-4-2-1-3-5-18/h1-5,8-11,17,21,28-29H,6-7,14-16H2/t21-,22+/m1/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol?
(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol has a molecular weight of 437.50 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol is sourced from PubChem (CID 68957948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).