[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate

C18H19F3N2O4S — CID 129169234

IUPAC[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate
SMILESCC(C#N)(COC(=O)C1CCCC1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O4S/c1-17(10-22,11-27-16(25)13-4-2-3-5-13)23-15(24)12-6-8-14(9-7-12)28(26)18(19,20)21/h6-9,13H,2-5,11H2,1H3,(H,23,24)
InChIKeyICHJPCCUONERBC-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.06
Rot. Bonds6

About [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate

[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate (PubChem CID 129169234) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate
PubChem CID129169234
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate
SMILESCC(C#N)(COC(=O)C1CCCC1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N2O4S/c1-17(10-22,11-27-16(25)13-4-2-3-5-13)23-15(24)12-6-8-14(9-7-12)28(26)18(19,20)21/h6-9,13H,2-5,11H2,1H3,(H,23,24)
InChIKeyICHJPCCUONERBC-UHFFFAOYSA-N
XLogP3.06
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-cyano-1-[(2Z,4Z)-6-cyano-3-(trifluoromethyl)hepta-2,4,6-trien-2-yl]oxypropan-2-yl]-4-[(R)-trifluoromethylsulfinyl]benzamide
CID 129146733
N-[2-cyano-1-[4-cyano-2-(1,1-difluoropropyl)cyclohexa-1,3-dien-1-yl]oxypropan-2-yl]-4-(trifluoromethylsulfinyl)benzamide
CID 162551064
[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propyl] 1,2,3,4,5,6-hexahydropentalene-1-carboxylate
CID 129169383
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
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-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91283342
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate?
The IUPAC name of [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate (CID 129169234) is [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate?
The canonical SMILES for [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate is CC(C#N)(COC(=O)C1CCCC1)NC(=O)c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate?
The InChIKey is ICHJPCCUONERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-17(10-22,11-27-16(25)13-4-2-3-5-13)23-15(24)12-6-8-14(9-7-12)28(26)18(19,20)21/h6-9,13H,2-5,11H2,1H3,(H,23,24).
What are the key properties of [2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate?
[2-cyano-2-[[4-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.06, 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-(trifluoromethylsulfinyl)benzoyl]amino]propyl] cyclopentanecarboxylate is sourced from PubChem (CID 129169234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).