(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

C25H23F7N2O4 — CID 11478371

IUPAC(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCCO)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F7N2O4/c1-14(26)13-38-16-3-4-17(20(11-16)25(30,31)32)23(37)34-8-6-24(28,29)19(12-22(36)33-7-9-35)18-10-15(27)2-5-21(18)34/h2-5,10-12,14,35H,6-9,13H2,1H3,(H,33,36)/b19-12-/t14-/m1/s1
InChIKeyVSXSHTIGQAUGMW-VCRXTVNUSA-N
MW548.46 g/mol
LogP4.76
Rot. Bonds7

About (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 11478371) has the molecular formula C25H23F7N2O4 and a molecular weight of 548.46 g/mol. Its IUPAC name is (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
PubChem CID11478371
Molecular FormulaC25H23F7N2O4
Molecular Weight548.46 g/mol
Exact Mass548.15
IUPAC Name(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
SMILESC[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCCO)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F7N2O4/c1-14(26)13-38-16-3-4-17(20(11-16)25(30,31)32)23(37)34-8-6-24(28,29)19(12-22(36)33-7-9-35)18-10-15(27)2-5-21(18)34/h2-5,10-12,14,35H,6-9,13H2,1H3,(H,33,36)/b19-12-/t14-/m1/s1
InChIKeyVSXSHTIGQAUGMW-VCRXTVNUSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The IUPAC name of (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 11478371) is (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is C[C@@H](F)COc1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCCO)c3cc(F)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The InChIKey is VSXSHTIGQAUGMW-VCRXTVNUSA-N. The full InChI is InChI=1S/C25H23F7N2O4/c1-14(26)13-38-16-3-4-17(20(11-16)25(30,31)32)23(37)34-8-6-24(28,29)19(12-22(36)33-7-9-35)18-10-15(27)2-5-21(18)34/h2-5,10-12,14,35H,6-9,13H2,1H3,(H,33,36)/b19-12-/t14-/m1/s1.
What are the key properties of (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide has a molecular weight of 548.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide is sourced from PubChem (CID 11478371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).