azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H19F3N2O — CID 114489887

IUPACazepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1CCCCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)10-5-8-18(9-6-10)12(19)11-4-2-1-3-7-17-11/h5,11,17H,1-4,6-9H2
InChIKeyDSIYSNVANCCCHK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.24
Rot. Bonds1

About azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489887) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Nameazepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489887
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Nameazepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1CCCCCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O/c14-13(15,16)10-5-8-18(9-6-10)12(19)11-4-2-1-3-7-17-11/h5,11,17H,1-4,6-9H2
InChIKeyDSIYSNVANCCCHK-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-piperidin-2-yl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 138057289
(2-methylpiperidin-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106740744
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61163331
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-2-ylmethanone
CID 60715502
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
3,6-dihydro-2H-pyridin-1-yl-[(2R)-piperidin-2-yl]methanone
CID 104921213
[(2R)-piperidin-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 119707243
[(2S)-piperidin-2-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 119707264
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324

Frequently Asked Questions

What is the IUPAC name of azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489887) is azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(C1CCCCCN1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is DSIYSNVANCCCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c14-13(15,16)10-5-8-18(9-6-10)12(19)11-4-2-1-3-7-17-11/h5,11,17H,1-4,6-9H2.
What are the key properties of azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).