2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid

C20H19ClF3NO3 — CID 56849339

IUPAC2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1Cl)C(C)=O
InChIInChI=1S/C20H19ClF3NO3/c1-3-25(12(2)26)11-14-10-15(20(22,23)24)5-6-16(14)17-8-13(9-19(27)28)4-7-18(17)21/h4-8,10H,3,9,11H2,1-2H3,(H,27,28)
InChIKeyMNRUTAZXYAAJED-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid

2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid (PubChem CID 56849339) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid
PubChem CID56849339
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1Cl)C(C)=O
InChIInChI=1S/C20H19ClF3NO3/c1-3-25(12(2)26)11-14-10-15(20(22,23)24)5-6-16(14)17-8-13(9-19(27)28)4-7-18(17)21/h4-8,10H,3,9,11H2,1-2H3,(H,27,28)
InChIKeyMNRUTAZXYAAJED-UHFFFAOYSA-N
XLogP5.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-Chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71458195
2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 71612099
3-[4-[2-[[2-Chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 76336655
2-[4-chloro-2-[[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 16678501
4-[3-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
CID 16730252
2-[3-[[(4-Chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 25266245
2-[4-Chloro-3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44158493
2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44159060
2-[3-[2-[[Acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluorophenyl]acetic acid
CID 44159409
(2'-{[Acetyl-(2,2,2-trifluoro-ethyl)-amino]-methyl}-6-fluoro-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159410
2-[3-[2-[[Acetyl(methyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-fluorophenyl]acetic acid
CID 44160020
2-[3-[2-[[Acetyl(methyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]acetic acid
CID 44160021

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid (CID 56849339) is 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1Cl)C(C)=O.
What is the InChIKey of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid?
The InChIKey is MNRUTAZXYAAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c1-3-25(12(2)26)11-14-10-15(20(22,23)24)5-6-16(14)17-8-13(9-19(27)28)4-7-18(17)21/h4-8,10H,3,9,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid?
2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid has a molecular weight of 413.82 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]acetic acid is sourced from PubChem (CID 56849339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).