(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one

C26H27ClF3NO4 — CID 58825293

IUPAC(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1ccccc1OC[C@@H](O)CN1CCC(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27ClF3NO4/c27-23-6-5-18(14-22(23)26(28,29)30)17-7-10-31(11-8-17)15-21(32)16-35-24-4-2-1-3-19(24)13-20-9-12-34-25(20)33/h1-6,13-14,17,21,32H,7-12,15-16H2/b20-13+/t21-/m0/s1
InChIKeyGPLYAHOOGAFGSR-OABJIQBASA-N
MW509.95 g/mol
LogP5.31
Rot. Bonds7

About (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one

(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one (PubChem CID 58825293) has the molecular formula C26H27ClF3NO4 and a molecular weight of 509.95 g/mol. Its IUPAC name is (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
PubChem CID58825293
Molecular FormulaC26H27ClF3NO4
Molecular Weight509.95 g/mol
Exact Mass509.16
IUPAC Name(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\c1ccccc1OC[C@@H](O)CN1CCC(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H27ClF3NO4/c27-23-6-5-18(14-22(23)26(28,29)30)17-7-10-31(11-8-17)15-21(32)16-35-24-4-2-1-3-19(24)13-20-9-12-34-25(20)33/h1-6,13-14,17,21,32H,7-12,15-16H2/b20-13+/t21-/m0/s1
InChIKeyGPLYAHOOGAFGSR-OABJIQBASA-N
XLogP5.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306533
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 18446031
(2S)-1-[4-(3,4-dichlorophenyl)piperidin-1-yl]-3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]phenoxy]propan-2-ol
CID 69498019
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
CID 22729085
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one (CID 58825293) is (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one is O=C1OCC/C1=C\c1ccccc1OC[C@@H](O)CN1CCC(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one?
The InChIKey is GPLYAHOOGAFGSR-OABJIQBASA-N. The full InChI is InChI=1S/C26H27ClF3NO4/c27-23-6-5-18(14-22(23)26(28,29)30)17-7-10-31(11-8-17)15-21(32)16-35-24-4-2-1-3-19(24)13-20-9-12-34-25(20)33/h1-6,13-14,17,21,32H,7-12,15-16H2/b20-13+/t21-/m0/s1.
What are the key properties of (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one?
(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one has a molecular weight of 509.95 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one is sourced from PubChem (CID 58825293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).