[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate

C21H21F3N2O4 — CID 129169383

IUPAC[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate
SMILESCC(C#N)(COC(=O)C1CCC2=C1CCC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-20(11-25,12-29-19(28)17-10-7-13-3-2-4-16(13)17)26-18(27)14-5-8-15(9-6-14)30-21(22,23)24/h5-6,8-9,17H,2-4,7,10,12H2,1H3,(H,26,27)
InChIKeyOOJTTYPIXMSLJW-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.03
Rot. Bonds6

About [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate

[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129169383) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Name[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129169383
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate
SMILESCC(C#N)(COC(=O)C1CCC2=C1CCC2)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4/c1-20(11-25,12-29-19(28)17-10-7-13-3-2-4-16(13)17)26-18(27)14-5-8-15(9-6-14)30-21(22,23)24/h5-6,8-9,17H,2-4,7,10,12H2,1H3,(H,26,27)
InChIKeyOOJTTYPIXMSLJW-UHFFFAOYSA-N
XLogP4.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate
CID 129169234
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732
N-[(2S)-2-cyano-1-[3-[(2R)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672730
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate?
The IUPAC name of [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate (CID 129169383) is [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate.
What is the SMILES notation for [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate?
The canonical SMILES for [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate is CC(C#N)(COC(=O)C1CCC2=C1CCC2)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is OOJTTYPIXMSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-20(11-25,12-29-19(28)17-10-7-13-3-2-4-16(13)17)26-18(27)14-5-8-15(9-6-14)30-21(22,23)24/h5-6,8-9,17H,2-4,7,10,12H2,1H3,(H,26,27).
What are the key properties of [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate?
[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).