3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid

C19H19F3N2O4 — CID 122093645

IUPAC3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(Oc1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-12(19(20,21)22)28-16-8-3-2-7-15(16)24-18(27)23-14-6-4-5-13(11-14)9-10-17(25)26/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyNJSLPTWIHLIWAH-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.68
Rot. Bonds7

About 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122093645) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122093645
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCC(Oc1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O4/c1-12(19(20,21)22)28-16-8-3-2-7-15(16)24-18(27)23-14-6-4-5-13(11-14)9-10-17(25)26/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyNJSLPTWIHLIWAH-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122079144
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-[[2-(1-propan-2-yltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122089674
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-(2,2-difluoroethylcarbamoylamino)phenyl]propanoic acid
CID 113303949
3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
3-[3-[[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122088610
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122093645) is 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid is CC(Oc1ccccc1NC(=O)Nc1cccc(CCC(=O)O)c1)C(F)(F)F.
What is the InChIKey of 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is NJSLPTWIHLIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c1-12(19(20,21)22)28-16-8-3-2-7-15(16)24-18(27)23-14-6-4-5-13(11-14)9-10-17(25)26/h2-8,11-12H,9-10H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 396.37 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(1,1,1-trifluoropropan-2-yloxy)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122093645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).