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

C26H25F7N2O5 — CID 11261698

IUPAC(2Z)-N-[(2R)-2,3-dihydroxypropyl]-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)NC[C@@H](O)CO)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F7N2O5/c1-14(27)13-40-17-3-4-18(21(9-17)26(31,32)33)24(39)35-7-6-25(29,30)20(10-23(38)34-11-16(37)12-36)19-8-15(28)2-5-22(19)35/h2-5,8-10,14,16,36-37H,6-7,11-13H2,1H3,(H,34,38)/b20-10-/t14-,16-/m1/s1
InChIKeyYNOKDAFPXAGMBS-TWPYZAKFSA-N
MW578.48 g/mol
LogP4.12
Rot. Bonds8

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

(2Z)-N-[(2R)-2,3-dihydroxypropyl]-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (PubChem CID 11261698) has the molecular formula C26H25F7N2O5 and a molecular weight of 578.48 g/mol. Its IUPAC name is (2Z)-N-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide
PubChem CID11261698
Molecular FormulaC26H25F7N2O5
Molecular Weight578.48 g/mol
Exact Mass578.17
IUPAC Name(2Z)-N-[(2R)-2,3-dihydroxypropyl]-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)NC[C@@H](O)CO)c3cc(F)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C26H25F7N2O5/c1-14(27)13-40-17-3-4-18(21(9-17)26(31,32)33)24(39)35-7-6-25(29,30)20(10-23(38)34-11-16(37)12-36)19-8-15(28)2-5-22(19)35/h2-5,8-10,14,16,36-37H,6-7,11-13H2,1H3,(H,34,38)/b20-10-/t14-,16-/m1/s1
InChIKeyYNOKDAFPXAGMBS-TWPYZAKFSA-N
XLogP4.12
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide (CID 11261698) is (2Z)-N-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-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)NC[C@@H](O)CO)c3cc(F)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2Z)-N-[(2R)-2,3-dihydroxypropyl]-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
The InChIKey is YNOKDAFPXAGMBS-TWPYZAKFSA-N. The full InChI is InChI=1S/C26H25F7N2O5/c1-14(27)13-40-17-3-4-18(21(9-17)26(31,32)33)24(39)35-7-6-25(29,30)20(10-23(38)34-11-16(37)12-36)19-8-15(28)2-5-22(19)35/h2-5,8-10,14,16,36-37H,6-7,11-13H2,1H3,(H,34,38)/b20-10-/t14-,16-/m1/s1.
What are the key properties of (2Z)-N-[(2R)-2,3-dihydroxypropyl]-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide?
(2Z)-N-[(2R)-2,3-dihydroxypropyl]-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 578.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(2R)-2,3-dihydroxypropyl]-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 11261698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).