2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid

C28H24F3N3O5 — CID 118467805

IUPAC2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H24F3N3O5/c29-28(30,31)20-2-1-3-22(14-20)34-27(39)33-21-9-6-16(7-10-21)17-8-11-23-18(12-17)4-5-19(26(23)38)13-24(35)32-15-25(36)37/h1-3,6-12,14,19H,4-5,13,15H2,(H,32,35)(H,36,37)(H2,33,34,39)
InChIKeyRCIBGAMAFCYOMP-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.35
Rot. Bonds7

About 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid

2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid (PubChem CID 118467805) has the molecular formula C28H24F3N3O5 and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
PubChem CID118467805
Molecular FormulaC28H24F3N3O5
Molecular Weight539.51 g/mol
Exact Mass539.17
IUPAC Name2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C28H24F3N3O5/c29-28(30,31)20-2-1-3-22(14-20)34-27(39)33-21-9-6-16(7-10-21)17-8-11-23-18(12-17)4-5-19(26(23)38)13-24(35)32-15-25(36)37/h1-3,6-12,14,19H,4-5,13,15H2,(H,32,35)(H,36,37)(H2,33,34,39)
InChIKeyRCIBGAMAFCYOMP-UHFFFAOYSA-N
XLogP5.35
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
2-[6-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 71062802
(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
CID 67307590
ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 162591289
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7332974
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanoic acid
CID 71062675
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-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 118467823
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365
4-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 174674220
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid (CID 118467805) is 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)CC1CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O.
What is the InChIKey of 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid?
The InChIKey is RCIBGAMAFCYOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5/c29-28(30,31)20-2-1-3-22(14-20)34-27(39)33-21-9-6-16(7-10-21)17-8-11-23-18(12-17)4-5-19(26(23)38)13-24(35)32-15-25(36)37/h1-3,6-12,14,19H,4-5,13,15H2,(H,32,35)(H,36,37)(H2,33,34,39).
What are the key properties of 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid?
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid has a molecular weight of 539.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 118467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).