N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide

C23H22F6N2O — CID 87726298

IUPACN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(N(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN(C1CCC1)CC2)C(F)(F)F
InChIInChI=1S/C23H22F6N2O/c24-22(25,26)17-5-8-19(9-6-17)31(21(32)23(27,28)29)20-7-4-15-10-12-30(18-2-1-3-18)13-11-16(15)14-20/h4-9,14,18H,1-3,10-13H2
InChIKeyYJJIYRTYEVSOCW-UHFFFAOYSA-N
MW456.43 g/mol
LogP5.89
Rot. Bonds3

About N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide

N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 87726298) has the molecular formula C23H22F6N2O and a molecular weight of 456.43 g/mol. Its IUPAC name is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID87726298
Molecular FormulaC23H22F6N2O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC NameN-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(N(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN(C1CCC1)CC2)C(F)(F)F
InChIInChI=1S/C23H22F6N2O/c24-22(25,26)17-5-8-19(9-6-17)31(21(32)23(27,28)29)20-7-4-15-10-12-30(18-2-1-3-18)13-11-16(15)14-20/h4-9,14,18H,1-3,10-13H2
InChIKeyYJJIYRTYEVSOCW-UHFFFAOYSA-N
XLogP5.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide (CID 87726298) is N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(N(c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCN(C1CCC1)CC2)C(F)(F)F.
What is the InChIKey of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YJJIYRTYEVSOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O/c24-22(25,26)17-5-8-19(9-6-17)31(21(32)23(27,28)29)20-7-4-15-10-12-30(18-2-1-3-18)13-11-16(15)14-20/h4-9,14,18H,1-3,10-13H2.
What are the key properties of N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide?
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 456.43 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2,2,2-trifluoro-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87726298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).