(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C22H25F3N2O5S — CID 59619234

IUPAC(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OC2CCOCC2)CC1
InChIInChI=1S/C22H25F3N2O5S/c23-22(24,25)17-3-1-2-4-19(17)33(29,30)15-11-16(20(28)27-21(13-26)7-8-21)18(12-15)32-14-5-9-31-10-6-14/h1-4,14-16,18H,5-12H2,(H,27,28)/t15-,16-,18-/m0/s1
InChIKeyPWEPUXKGSJCXNS-BQFCYCMXSA-N
MW486.51 g/mol
LogP2.99
Rot. Bonds6

About (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619234) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619234
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OC2CCOCC2)CC1
InChIInChI=1S/C22H25F3N2O5S/c23-22(24,25)17-3-1-2-4-19(17)33(29,30)15-11-16(20(28)27-21(13-26)7-8-21)18(12-15)32-14-5-9-31-10-6-14/h1-4,14-16,18H,5-12H2,(H,27,28)/t15-,16-,18-/m0/s1
InChIKeyPWEPUXKGSJCXNS-BQFCYCMXSA-N
XLogP2.99
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide 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 (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619234) is (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is N#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2OC2CCOCC2)CC1.
What is the InChIKey of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is PWEPUXKGSJCXNS-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c23-22(24,25)17-3-1-2-4-19(17)33(29,30)15-11-16(20(28)27-21(13-26)7-8-21)18(12-15)32-14-5-9-31-10-6-14/h1-4,14-16,18H,5-12H2,(H,27,28)/t15-,16-,18-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(1-cyanocyclopropyl)-2-(oxan-4-yloxy)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).