[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C17H17F3N2O3 — CID 7505736

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)13-7-3-2-6-12(13)15(24)25-10-14(23)22-16(11-21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,22,23)
InChIKeyOAEUIZKGKHHBKV-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.20
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7505736) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7505736
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C17H17F3N2O3/c18-17(19,20)13-7-3-2-6-12(13)15(24)25-10-14(23)22-16(11-21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,22,23)
InChIKeyOAEUIZKGKHHBKV-UHFFFAOYSA-N
XLogP3.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640429
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7418016

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7505736) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is N#CC1(NC(=O)COC(=O)c2ccccc2C(F)(F)F)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is OAEUIZKGKHHBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c18-17(19,20)13-7-3-2-6-12(13)15(24)25-10-14(23)22-16(11-21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-10H2,(H,22,23).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 354.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).