azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone

C26H30F3N3O2 — CID 55407549

IUPACazepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C26H30F3N3O2/c27-26(28,29)20-8-7-9-21(18-20)30-23-11-4-3-10-22(23)25(34)32-16-12-19(13-17-32)24(33)31-14-5-1-2-6-15-31/h3-4,7-11,18-19,30H,1-2,5-6,12-17H2
InChIKeyYEJUYUQQXVNLKK-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.70
Rot. Bonds4

About azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone (PubChem CID 55407549) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
PubChem CID55407549
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Nameazepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C26H30F3N3O2/c27-26(28,29)20-8-7-9-21(18-20)30-23-11-4-3-10-22(23)25(34)32-16-12-19(13-17-32)24(33)31-14-5-1-2-6-15-31/h3-4,7-11,18-19,30H,1-2,5-6,12-17H2
InChIKeyYEJUYUQQXVNLKK-UHFFFAOYSA-N
XLogP5.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

1-piperidin-1-yl-2-[4-[2-[3-(trifluoromethyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 35615387
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 112791453
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
CID 119545996
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
azepan-1-yl-[1-[2-(2,3-dimethylanilino)benzoyl]piperidin-4-yl]methanone
CID 31611501
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86975378
piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
N-[2-(pyrrolidine-1-carbonyl)phenyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46543754
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone (CID 55407549) is azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone is O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone?
The InChIKey is YEJUYUQQXVNLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c27-26(28,29)20-8-7-9-21(18-20)30-23-11-4-3-10-22(23)25(34)32-16-12-19(13-17-32)24(33)31-14-5-1-2-6-15-31/h3-4,7-11,18-19,30H,1-2,5-6,12-17H2.
What are the key properties of azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).