4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one

C23H29F3N2O3 — CID 18620970

IUPAC4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
SMILESCC(=O)N1CCC(CCCC(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C23H29F3N2O3/c1-16(29)27-11-7-17(8-12-27)3-2-4-21(30)20-6-5-18-9-13-28(14-10-19(18)15-20)22(31)23(24,25)26/h5-6,15,17H,2-4,7-14H2,1H3
InChIKeyXLCPMGVAKDTABJ-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.79
Rot. Bonds5

About 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one

4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one (PubChem CID 18620970) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
PubChem CID18620970
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
SMILESCC(=O)N1CCC(CCCC(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C23H29F3N2O3/c1-16(29)27-11-7-17(8-12-27)3-2-4-21(30)20-6-5-18-9-13-28(14-10-19(18)15-20)22(31)23(24,25)26/h5-6,15,17H,2-4,7-14H2,1H3
InChIKeyXLCPMGVAKDTABJ-UHFFFAOYSA-N
XLogP3.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one with MolForge

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Related Compounds

N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine
CID 51031001
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 9797512
1-(4-Pentan-3-ylpiperazin-1-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;hydrochloride
CID 18456194
4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 44609645
N-(diaminomethylidene)-4-[1-(3-methylbutanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269522
N-(diaminomethylidene)-4-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269598
N-(diaminomethylidene)-4-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269629
N-(diaminomethylidene)-4-(1-propanoylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 58269691
4-(1-butanoylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269716
[3-(Trifluoromethyl)phenyl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 72195368

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one?
The IUPAC name of 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one (CID 18620970) is 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one.
What is the SMILES notation for 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one?
The canonical SMILES for 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one is CC(=O)N1CCC(CCCC(=O)c2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1.
What is the InChIKey of 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one?
The InChIKey is XLCPMGVAKDTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-16(29)27-11-7-17(8-12-27)3-2-4-21(30)20-6-5-18-9-13-28(14-10-19(18)15-20)22(31)23(24,25)26/h5-6,15,17H,2-4,7-14H2,1H3.
What are the key properties of 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one?
4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one has a molecular weight of 438.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetylpiperidin-4-yl)-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one is sourced from PubChem (CID 18620970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).