2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid

C25H24F2N2O4 — CID 138584021

IUPAC2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N2O4/c1-15-11-19(12-16(2)23(15)20-5-3-4-6-21(20)33-24(26)27)29-25(32)28-14-18-9-7-17(8-10-18)13-22(30)31/h3-12,24H,13-14H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyDJBNCUDAHBRDEK-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.52
Rot. Bonds8

About 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid

2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 138584021) has the molecular formula C25H24F2N2O4 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID138584021
Molecular FormulaC25H24F2N2O4
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Name2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N2O4/c1-15-11-19(12-16(2)23(15)20-5-3-4-6-21(20)33-24(26)27)29-25(32)28-14-18-9-7-17(8-10-18)13-22(30)31/h3-12,24H,13-14H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyDJBNCUDAHBRDEK-UHFFFAOYSA-N
XLogP5.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 138584021) is 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid is Cc1cc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F.
What is the InChIKey of 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is DJBNCUDAHBRDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O4/c1-15-11-19(12-16(2)23(15)20-5-3-4-6-21(20)33-24(26)27)29-25(32)28-14-18-9-7-17(8-10-18)13-22(30)31/h3-12,24H,13-14H2,1-2H3,(H,30,31)(H2,28,29,32).
What are the key properties of 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 454.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 138584021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).