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

C18H19BrF3NO4S — CID 66918907

IUPAC(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C18H19BrF3NO4S/c19-12-1-2-17(15(8-12)18(20,21)22)28(24,25)14-7-11(10-23)16(9-14)27-13-3-5-26-6-4-13/h1-2,8,11,13-14,16H,3-7,9H2/t11-,14+,16+/m1/s1
InChIKeyKVUXBRCPNIEOMM-WPGHFRTFSA-N
MW482.32 g/mol
LogP4.11
Rot. Bonds4

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

(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile (PubChem CID 66918907) has the molecular formula C18H19BrF3NO4S and a molecular weight of 482.32 g/mol. Its IUPAC name is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
PubChem CID66918907
Molecular FormulaC18H19BrF3NO4S
Molecular Weight482.32 g/mol
Exact Mass481.02
IUPAC Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile
SMILESN#C[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C18H19BrF3NO4S/c19-12-1-2-17(15(8-12)18(20,21)22)28(24,25)14-7-11(10-23)16(9-14)27-13-3-5-26-6-4-13/h1-2,8,11,13-14,16H,3-7,9H2/t11-,14+,16+/m1/s1
InChIKeyKVUXBRCPNIEOMM-WPGHFRTFSA-N
XLogP4.11
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-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]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile (CID 66918907) is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile is N#C[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1.
What is the InChIKey of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
The InChIKey is KVUXBRCPNIEOMM-WPGHFRTFSA-N. The full InChI is InChI=1S/C18H19BrF3NO4S/c19-12-1-2-17(15(8-12)18(20,21)22)28(24,25)14-7-11(10-23)16(9-14)27-13-3-5-26-6-4-13/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]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile?
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile has a molecular weight of 482.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carbonitrile is sourced from PubChem (CID 66918907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).