(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

C22H24F3N3O — CID 11304221

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)20-10-9-18(15-26-20)16-5-7-17(8-6-16)21(29)28-12-2-11-27(13-14-28)19-3-1-4-19/h5-10,15,19H,1-4,11-14H2
InChIKeyMHGFZISBDBMAMB-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.47
Rot. Bonds3

About (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (PubChem CID 11304221) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
PubChem CID11304221
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)20-10-9-18(15-26-20)16-5-7-17(8-6-16)21(29)28-12-2-11-27(13-14-28)19-3-1-4-19/h5-10,15,19H,1-4,11-14H2
InChIKeyMHGFZISBDBMAMB-UHFFFAOYSA-N
XLogP4.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone with MolForge

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Related Compounds

(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
CID 119073848
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
(4-cyclobutylpiperazin-1-yl)-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]methanone
CID 25196792
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
(4-cyclopentylpiperazin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55584059
[4-[6-amino-5-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71455663
acetic acid;[4-(dimethylamino)azepan-1-yl]-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 171711601
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (CID 11304221) is (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is O=C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The InChIKey is MHGFZISBDBMAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)20-10-9-18(15-26-20)16-5-7-17(8-6-16)21(29)28-12-2-11-27(13-14-28)19-3-1-4-19/h5-10,15,19H,1-4,11-14H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone has a molecular weight of 403.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 11304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).