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

C27H24F3N3O4 — CID 71080522

IUPAC2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)ccc2C1=O
InChIInChI=1S/C27H24F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,34,35)(H2,31,32,33,37)
InChIKeyHONMNFJGBGMBIO-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.41
Rot. Bonds6

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

2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 71080522) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID71080522
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)ccc2C1=O
InChIInChI=1S/C27H24F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,34,35)(H2,31,32,33,37)
InChIKeyHONMNFJGBGMBIO-UHFFFAOYSA-N
XLogP6.41
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.41
H-Bond Donors ≤ 53
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
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061704
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-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456
2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061458
2-[1-[2-fluoro-4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
CID 25106236
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
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
CID 123938113

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid (CID 71080522) is 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)nc3)ccc2C1=O.
What is the InChIKey of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is HONMNFJGBGMBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-2-26(14-23(34)35)11-10-17-12-16(6-8-21(17)24(26)36)18-7-9-22(31-15-18)33-25(37)32-20-5-3-4-19(13-20)27(28,29)30/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,34,35)(H2,31,32,33,37).
What are the key properties of 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 511.50 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71080522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).