[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate

C27H22ClF3N2O4 — CID 123938113

IUPAC[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1(C)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3Cl)ccc2C1=O
InChIInChI=1S/C27H22ClF3N2O4/c1-15(34)37-26(2)11-10-17-12-16(6-8-22(17)24(26)35)21-9-7-20(14-23(21)28)33-25(36)32-19-5-3-4-18(13-19)27(29,30)31/h3-9,12-14H,10-11H2,1-2H3,(H2,32,33,36)
InChIKeyARCBFJOUAVOQJI-UHFFFAOYSA-N
MW530.93 g/mol
LogP7.12
Rot. Bonds4

About [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate

[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate (PubChem CID 123938113) has the molecular formula C27H22ClF3N2O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
PubChem CID123938113
Molecular FormulaC27H22ClF3N2O4
Molecular Weight530.93 g/mol
Exact Mass530.12
IUPAC Name[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
SMILESCC(=O)OC1(C)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3Cl)ccc2C1=O
InChIInChI=1S/C27H22ClF3N2O4/c1-15(34)37-26(2)11-10-17-12-16(6-8-22(17)24(26)35)21-9-7-20(14-23(21)28)33-25(36)32-19-5-3-4-18(13-19)27(29,30)31/h3-9,12-14H,10-11H2,1-2H3,(H2,32,33,36)
InChIKeyARCBFJOUAVOQJI-UHFFFAOYSA-N
XLogP7.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
CID 67307590
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108969164

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate?
The IUPAC name of [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate (CID 123938113) is [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate.
What is the SMILES notation for [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate?
The canonical SMILES for [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate is CC(=O)OC1(C)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3Cl)ccc2C1=O.
What is the InChIKey of [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate?
The InChIKey is ARCBFJOUAVOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O4/c1-15(34)37-26(2)11-10-17-12-16(6-8-22(17)24(26)35)21-9-7-20(14-23(21)28)33-25(36)32-19-5-3-4-18(13-19)27(29,30)31/h3-9,12-14H,10-11H2,1-2H3,(H2,32,33,36).
What are the key properties of [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate?
[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate has a molecular weight of 530.93 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate is sourced from PubChem (CID 123938113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).