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

C24H20ClF3N2O4 — CID 162674830

IUPAC2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H20ClF3N2O4/c1-14(22(31)32)16-8-6-15(7-9-16)13-29-23(33)30-17-10-11-18(20(25)12-17)19-4-2-3-5-21(19)34-24(26,27)28/h2-12,14H,13H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyBFYGAHDGTOUGEH-UHFFFAOYSA-N
MW492.88 g/mol
LogP6.42
Rot. Bonds7

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

2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 162674830) has the molecular formula C24H20ClF3N2O4 and a molecular weight of 492.88 g/mol. Its IUPAC name is 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID162674830
Molecular FormulaC24H20ClF3N2O4
Molecular Weight492.88 g/mol
Exact Mass492.11
IUPAC Name2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H20ClF3N2O4/c1-14(22(31)32)16-8-6-15(7-9-16)13-29-23(33)30-17-10-11-18(20(25)12-17)19-4-2-3-5-21(19)34-24(26,27)28/h2-12,14H,13H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyBFYGAHDGTOUGEH-UHFFFAOYSA-N
XLogP6.42
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 162674830) is 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is BFYGAHDGTOUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O4/c1-14(22(31)32)16-8-6-15(7-9-16)13-29-23(33)30-17-10-11-18(20(25)12-17)19-4-2-3-5-21(19)34-24(26,27)28/h2-12,14H,13H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 492.88 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162674830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).