3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid

C19H19F3N2O4 — CID 122079144

IUPAC3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCc1c(NC(=O)Nc2cccc(CCC(=O)O)c2)cccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-12-15(6-3-7-16(12)28-11-19(20,21)22)24-18(27)23-14-5-2-4-13(10-14)8-9-17(25)26/h2-7,10H,8-9,11H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyKPYLSHXZCKGZGF-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.60
Rot. Bonds7

About 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122079144) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122079144
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCc1c(NC(=O)Nc2cccc(CCC(=O)O)c2)cccc1OCC(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-12-15(6-3-7-16(12)28-11-19(20,21)22)24-18(27)23-14-5-2-4-13(10-14)8-9-17(25)26/h2-7,10H,8-9,11H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyKPYLSHXZCKGZGF-UHFFFAOYSA-N
XLogP4.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122093645
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoylamino]phenyl]propanoic acid
CID 122089961
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
(2S)-2-amino-N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119315205
2-(methylamino)-N-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 119769160
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122092517
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122079144) is 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid is Cc1c(NC(=O)Nc2cccc(CCC(=O)O)c2)cccc1OCC(F)(F)F.
What is the InChIKey of 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is KPYLSHXZCKGZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-12-15(6-3-7-16(12)28-11-19(20,21)22)24-18(27)23-14-5-2-4-13(10-14)8-9-17(25)26/h2-7,10H,8-9,11H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122079144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).