(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone

C20H22F3N3O — CID 112791453

IUPAC(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O/c1-25-10-5-11-26(13-12-25)19(27)17-8-2-3-9-18(17)24-16-7-4-6-15(14-16)20(21,22)23/h2-4,6-9,14,24H,5,10-13H2,1H3
InChIKeyCPSTTYYEHKYHJL-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.23
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone

(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone (PubChem CID 112791453) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
PubChem CID112791453
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O/c1-25-10-5-11-26(13-12-25)19(27)17-8-2-3-9-18(17)24-16-7-4-6-15(14-16)20(21,22)23/h2-4,6-9,14,24H,5,10-13H2,1H3
InChIKeyCPSTTYYEHKYHJL-UHFFFAOYSA-N
XLogP4.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]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
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
[3-(1-aminoethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 119595883
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]phenyl]methanone;hydrochloride
CID 119545996
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 47047817
(4-methyl-1,4-diazepan-1-yl)-[5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 78851778
(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
CID 75407410
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone (CID 112791453) is (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone is CN1CCCN(C(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone?
The InChIKey is CPSTTYYEHKYHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-25-10-5-11-26(13-12-25)19(27)17-8-2-3-9-18(17)24-16-7-4-6-15(14-16)20(21,22)23/h2-4,6-9,14,24H,5,10-13H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone?
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone has a molecular weight of 377.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone is sourced from PubChem (CID 112791453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).