ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C28H27F3N2O4 — CID 162591289

IUPACethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1O
InChIInChI=1S/C28H27F3N2O4/c1-2-37-25(34)15-20-7-6-19-14-18(10-13-24(19)26(20)35)17-8-11-22(12-9-17)32-27(36)33-23-5-3-4-21(16-23)28(29,30)31/h3-5,8-14,16,20,26,35H,2,6-7,15H2,1H3,(H2,32,33,36)
InChIKeyRJARGJSVZFXFRC-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.57
Rot. Bonds6

About ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 162591289) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID162591289
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Nameethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1O
InChIInChI=1S/C28H27F3N2O4/c1-2-37-25(34)15-20-7-6-19-14-18(10-13-24(19)26(20)35)17-8-11-22(12-9-17)32-27(36)33-23-5-3-4-21(16-23)28(29,30)31/h3-5,8-14,16,20,26,35H,2,6-7,15H2,1H3,(H2,32,33,36)
InChIKeyRJARGJSVZFXFRC-UHFFFAOYSA-N
XLogP6.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
ethyl 2-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
2-[6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467823
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7332974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 162591289) is ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1O.
What is the InChIKey of ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is RJARGJSVZFXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-2-37-25(34)15-20-7-6-19-14-18(10-13-24(19)26(20)35)17-8-11-22(12-9-17)32-27(36)33-23-5-3-4-21(16-23)28(29,30)31/h3-5,8-14,16,20,26,35H,2,6-7,15H2,1H3,(H2,32,33,36).
What are the key properties of ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 512.53 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 162591289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).