2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

C19H18F3NO5 — CID 22494012

IUPAC2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5/c1-28-16-7-4-12(9-15(24)18(26)27)8-14(16)17(25)23-10-11-2-5-13(6-3-11)19(20,21)22/h2-8,15,24H,9-10H2,1H3,(H,23,25)(H,26,27)
InChIKeyZBDDDPGZYWHJFK-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.63
Rot. Bonds7

About 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (PubChem CID 22494012) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
PubChem CID22494012
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5/c1-28-16-7-4-12(9-15(24)18(26)27)8-14(16)17(25)23-10-11-2-5-13(6-3-11)19(20,21)22/h2-8,15,24H,9-10H2,1H3,(H,23,25)(H,26,27)
InChIKeyZBDDDPGZYWHJFK-UHFFFAOYSA-N
XLogP2.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (CID 22494012) is 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is COc1ccc(CC(O)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is ZBDDDPGZYWHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-28-16-7-4-12(9-15(24)18(26)27)8-14(16)17(25)23-10-11-2-5-13(6-3-11)19(20,21)22/h2-8,15,24H,9-10H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 397.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 22494012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).