(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

C18H21F3N2O4S — CID 59619468

IUPAC(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCCCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C18H21F3N2O4S/c1-2-9-27-15-11-12(10-13(15)17(24)23-8-7-22)28(25,26)16-6-4-3-5-14(16)18(19,20)21/h3-6,12-13,15H,2,8-11H2,1H3,(H,23,24)/t12-,13-,15-/m1/s1
InChIKeyUENQQRJMWLNJGC-UMVBOHGHSA-N
MW418.44 g/mol
LogP2.69
Rot. Bonds7

About (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide

(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 59619468) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID59619468
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Name(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
SMILESCCCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NCC#N
InChIInChI=1S/C18H21F3N2O4S/c1-2-9-27-15-11-12(10-13(15)17(24)23-8-7-22)28(25,26)16-6-4-3-5-14(16)18(19,20)21/h3-6,12-13,15H,2,8-11H2,1H3,(H,23,24)/t12-,13-,15-/m1/s1
InChIKeyUENQQRJMWLNJGC-UMVBOHGHSA-N
XLogP2.69
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-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

Related Compounds

methyl (1S,2S,4S)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylate
CID 66918696
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619410
(1S,2S,4S)-2-[(4-chlorophenyl)methoxy]-N-(4-cyano-1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 59619333
ethyl 4-[[(1R,2S,4R)-2-[(4-chlorophenyl)methoxy]-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentanecarbonyl]amino]-4-cyanopiperidine-1-carboxylate
CID 66919105
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
CID 59619469
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793906
(1R,2R,4R)-4-(2-chlorophenyl)sulfonyl-2-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619228
trans-(1S,2S)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70195216
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-methoxy-4-[4-pyridin-2-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 70192383
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide (CID 59619468) is (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is CCCO[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NCC#N.
What is the InChIKey of (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is UENQQRJMWLNJGC-UMVBOHGHSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c1-2-9-27-15-11-12(10-13(15)17(24)23-8-7-22)28(25,26)16-6-4-3-5-14(16)18(19,20)21/h3-6,12-13,15H,2,8-11H2,1H3,(H,23,24)/t12-,13-,15-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide?
(1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(cyanomethyl)-2-propoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 59619468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).