[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C19H18F4N2O — CID 121146311

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H18F4N2O/c20-16-7-4-13(5-8-16)15-3-1-2-10-25(12-15)18(26)14-6-9-17(24-11-14)19(21,22)23/h4-9,11,15H,1-3,10,12H2
InChIKeyZIGITGIFBSJLIG-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.65
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 121146311) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID121146311
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C19H18F4N2O/c20-16-7-4-13(5-8-16)15-3-1-2-10-25(12-15)18(26)14-6-9-17(24-11-14)19(21,22)23/h4-9,11,15H,1-3,10,12H2
InChIKeyZIGITGIFBSJLIG-UHFFFAOYSA-N
XLogP4.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
[3-(methylamino)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119491784
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
(3R)-N-cyclopentyl-1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-sulfonamide
CID 97348547

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 121146311) is [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZIGITGIFBSJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O/c20-16-7-4-13(5-8-16)15-3-1-2-10-25(12-15)18(26)14-6-9-17(24-11-14)19(21,22)23/h4-9,11,15H,1-3,10,12H2.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 366.36 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 121146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).