N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide

C17H20ClF3N2O4S — CID 137399599

IUPACN-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)N[C@H]1CC(S)[C@@H](NC(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClF3N2O4S/c18-10-1-3-12(4-2-10)27-8-16(25)23-13-5-11(6-14(13)28)22-15(24)7-26-9-17(19,20)21/h1-4,11,13-14,28H,5-9H2,(H,22,24)(H,23,25)/t11-,13+,14?/m1/s1
InChIKeyXRNVCHSPFRIKFU-LXKBMQFRSA-N
MW440.87 g/mol
LogP2.36
Rot. Bonds8

About N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 137399599) has the molecular formula C17H20ClF3N2O4S and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID137399599
Molecular FormulaC17H20ClF3N2O4S
Molecular Weight440.87 g/mol
Exact Mass440.08
IUPAC NameN-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)N[C@H]1CC(S)[C@@H](NC(=O)COc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H20ClF3N2O4S/c18-10-1-3-12(4-2-10)27-8-16(25)23-13-5-11(6-14(13)28)22-15(24)7-26-9-17(19,20)21/h1-4,11,13-14,28H,5-9H2,(H,22,24)(H,23,25)/t11-,13+,14?/m1/s1
InChIKeyXRNVCHSPFRIKFU-LXKBMQFRSA-N
XLogP2.36
TPSA76.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 139517667
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-(3-methylcyclopentyl)acetamide
CID 90888344
2-(4-chlorophenoxy)-N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]acetamide
CID 97039863
N-[(2S,4R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-propoxyacetamide
CID 137399683
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-methoxyphenoxy)acetamide
CID 121260490
2-(4-chlorophenoxy)-N-[4-[[2-(3,5-difluorophenoxy)acetyl]amino]cyclohexyl]acetamide
CID 121260487
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]-2-(4-ethynylphenoxy)acetamide
CID 90446748
4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylic acid
CID 68885629
N-[(2R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-(dimethylamino)acetamide
CID 142513696

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 137399599) is N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)N[C@H]1CC(S)[C@@H](NC(=O)COc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is XRNVCHSPFRIKFU-LXKBMQFRSA-N. The full InChI is InChI=1S/C17H20ClF3N2O4S/c18-10-1-3-12(4-2-10)27-8-16(25)23-13-5-11(6-14(13)28)22-15(24)7-26-9-17(19,20)21/h1-4,11,13-14,28H,5-9H2,(H,22,24)(H,23,25)/t11-,13+,14?/m1/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 440.87 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(4-chlorophenoxy)acetyl]amino]-4-sulfanylcyclopentyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 137399599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).