2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide

C23H21F6N3O3 — CID 52937270

IUPAC2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
InChIKeyXQCHBKZHGOEFPQ-IBGZPJMESA-N
MW501.43 g/mol
LogP3.43
Rot. Bonds5

About 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide

2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 52937270) has the molecular formula C23H21F6N3O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID52937270
Molecular FormulaC23H21F6N3O3
Molecular Weight501.43 g/mol
Exact Mass501.15
IUPAC Name2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1
InChIKeyXQCHBKZHGOEFPQ-IBGZPJMESA-N
XLogP3.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide (CID 52937270) is 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide is CC(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XQCHBKZHGOEFPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F6N3O3/c1-13(33)31-19-8-15-4-2-3-5-16(15)11-32(21(19)35)12-20(34)30-10-14-6-17(22(24,25)26)9-18(7-14)23(27,28)29/h2-7,9,19H,8,10-12H2,1H3,(H,30,34)(H,31,33)/t19-/m0/s1.
What are the key properties of 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 501.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 52937270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).