acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

C23H28F3N3O3 — CID 171711601

IUPACacetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESCC(=O)O.CN(C)C1CCCN(C(=O)c2cccc(-c3ccc(C(F)(F)F)nc3)c2)CC1
InChIInChI=1S/C21H24F3N3O.C2H4O2/c1-26(2)18-7-4-11-27(12-10-18)20(28)16-6-3-5-15(13-16)17-8-9-19(25-14-17)21(22,23)24;1-2(3)4/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3;1H3,(H,3,4)
InChIKeyODOXBCIBCWVZGM-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.41
Rot. Bonds3

About acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (PubChem CID 171711601) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Nameacetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
PubChem CID171711601
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Nameacetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESCC(=O)O.CN(C)C1CCCN(C(=O)c2cccc(-c3ccc(C(F)(F)F)nc3)c2)CC1
InChIInChI=1S/C21H24F3N3O.C2H4O2/c1-26(2)18-7-4-11-27(12-10-18)20(28)16-6-3-5-15(13-16)17-8-9-19(25-14-17)21(22,23)24;1-2(3)4/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3;1H3,(H,3,4)
InChIKeyODOXBCIBCWVZGM-UHFFFAOYSA-N
XLogP4.41
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone with MolForge

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 11304221
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(3-pyrazin-2-ylphenyl)methanone
CID 125179666
3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
CID 110112133
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
[(4S)-4-(dimethylamino)azepan-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 100636861
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
[(3S)-3-methoxypiperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 125165088
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110798986
[4-(dimethylamino)azepan-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 56882588
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid;hydrochloride
CID 140555410

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The IUPAC name of acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (CID 171711601) is acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The canonical SMILES for acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is CC(=O)O.CN(C)C1CCCN(C(=O)c2cccc(-c3ccc(C(F)(F)F)nc3)c2)CC1.
What is the InChIKey of acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The InChIKey is ODOXBCIBCWVZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O.C2H4O2/c1-26(2)18-7-4-11-27(12-10-18)20(28)16-6-3-5-15(13-16)17-8-9-19(25-14-17)21(22,23)24;1-2(3)4/h3,5-6,8-9,13-14,18H,4,7,10-12H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone has a molecular weight of 451.49 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 171711601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).