2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid

C28H25F3N2O4 — CID 71080439

IUPAC2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H25F3N2O4/c1-2-27(16-24(34)35)13-12-19-14-18(8-11-23(19)25(27)36)17-6-9-21(10-7-17)32-26(37)33-22-5-3-4-20(15-22)28(29,30)31/h3-11,14-15H,2,12-13,16H2,1H3,(H,34,35)(H2,32,33,37)/t27-/m0/s1
InChIKeyNGNMLHRBBDNHLP-MHZLTWQESA-N
MW510.51 g/mol
LogP7.02
Rot. Bonds6

About 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid

2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71080439) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71080439
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H25F3N2O4/c1-2-27(16-24(34)35)13-12-19-14-18(8-11-23(19)25(27)36)17-6-9-21(10-7-17)32-26(37)33-22-5-3-4-20(15-22)28(29,30)31/h3-11,14-15H,2,12-13,16H2,1H3,(H,34,35)(H2,32,33,37)/t27-/m0/s1
InChIKeyNGNMLHRBBDNHLP-MHZLTWQESA-N
XLogP7.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
ethyl 2-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
CID 159845062
2-[2-methoxy-1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061772
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
CID 123938113
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71080439) is 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O.
What is the InChIKey of 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is NGNMLHRBBDNHLP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-2-27(16-24(34)35)13-12-19-14-18(8-11-23(19)25(27)36)17-6-9-21(10-7-17)32-26(37)33-22-5-3-4-20(15-22)28(29,30)31/h3-11,14-15H,2,12-13,16H2,1H3,(H,34,35)(H2,32,33,37)/t27-/m0/s1.
What are the key properties of 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 510.51 g/mol, XLogP of 7.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).