2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

C25H19ClF3N3O4 — CID 162673836

IUPAC2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C25H19ClF3N3O4/c1-14(23(33)34)16-8-6-15(7-9-16)13-31-24(35)32-18-10-17(12-30)22(20(26)11-18)19-4-2-3-5-21(19)36-25(27,28)29/h2-11,14H,13H2,1H3,(H,33,34)(H2,31,32,35)
InChIKeyFCWAUYWYECHQAB-UHFFFAOYSA-N
MW517.89 g/mol
LogP6.29
Rot. Bonds7

About 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 162673836) has the molecular formula C25H19ClF3N3O4 and a molecular weight of 517.89 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID162673836
Molecular FormulaC25H19ClF3N3O4
Molecular Weight517.89 g/mol
Exact Mass517.10
IUPAC Name2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C25H19ClF3N3O4/c1-14(23(33)34)16-8-6-15(7-9-16)13-31-24(35)32-18-10-17(12-30)22(20(26)11-18)19-4-2-3-5-21(19)36-25(27,28)29/h2-11,14H,13H2,1H3,(H,33,34)(H2,31,32,35)
InChIKeyFCWAUYWYECHQAB-UHFFFAOYSA-N
XLogP6.29
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 162673836) is 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(C#N)c2)cc1.
What is the InChIKey of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is FCWAUYWYECHQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O4/c1-14(23(33)34)16-8-6-15(7-9-16)13-31-24(35)32-18-10-17(12-30)22(20(26)11-18)19-4-2-3-5-21(19)36-25(27,28)29/h2-11,14H,13H2,1H3,(H,33,34)(H2,31,32,35).
What are the key properties of 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 517.89 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).