(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile

C18H19BrF3NO2S — CID 66918896

IUPAC(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C18H19BrF3NO2S/c19-12-1-2-17(15(8-12)18(20,21)22)26-14-7-11(10-23)16(9-14)25-13-3-5-24-6-4-13/h1-2,8,11,13-14,16H,3-7,9H2/t11-,14+,16+/m1/s1
InChIKeyCTBBHCCDCPXXPS-WPGHFRTFSA-N
MW450.32 g/mol
LogP5.43
Rot. Bonds4

About (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile

(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile (PubChem CID 66918896) has the molecular formula C18H19BrF3NO2S and a molecular weight of 450.32 g/mol. Its IUPAC name is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
PubChem CID66918896
Molecular FormulaC18H19BrF3NO2S
Molecular Weight450.32 g/mol
Exact Mass449.03
IUPAC Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C18H19BrF3NO2S/c19-12-1-2-17(15(8-12)18(20,21)22)26-14-7-11(10-23)16(9-14)25-13-3-5-24-6-4-13/h1-2,8,11,13-14,16H,3-7,9H2/t11-,14+,16+/m1/s1
InChIKeyCTBBHCCDCPXXPS-WPGHFRTFSA-N
XLogP5.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile (CID 66918896) is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile is N#C[C@H]1C[C@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1.
What is the InChIKey of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The InChIKey is CTBBHCCDCPXXPS-WPGHFRTFSA-N. The full InChI is InChI=1S/C18H19BrF3NO2S/c19-12-1-2-17(15(8-12)18(20,21)22)26-14-7-11(10-23)16(9-14)25-13-3-5-24-6-4-13/h1-2,8,11,13-14,16H,3-7,9H2/t11-,14+,16+/m1/s1.
What are the key properties of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile has a molecular weight of 450.32 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile is sourced from PubChem (CID 66918896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).