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

C27H28F2N2O4 — CID 155012477

IUPAC4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(CCCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C27H28F2N2O4/c1-17-14-21(15-18(2)25(17)22-7-3-4-8-23(22)35-26(28)29)31-27(34)30-16-20-12-10-19(11-13-20)6-5-9-24(32)33/h3-4,7-8,10-15,26H,5-6,9,16H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyLYPALUNSZSJZAS-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.30
Rot. Bonds10

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

4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid (PubChem CID 155012477) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid
PubChem CID155012477
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESCc1cc(NC(=O)NCc2ccc(CCCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F
InChIInChI=1S/C27H28F2N2O4/c1-17-14-21(15-18(2)25(17)22-7-3-4-8-23(22)35-26(28)29)31-27(34)30-16-20-12-10-19(11-13-20)6-5-9-24(32)33/h3-4,7-8,10-15,26H,5-6,9,16H2,1-2H3,(H,32,33)(H2,30,31,34)
InChIKeyLYPALUNSZSJZAS-UHFFFAOYSA-N
XLogP6.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid (CID 155012477) is 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid is Cc1cc(NC(=O)NCc2ccc(CCCC(=O)O)cc2)cc(C)c1-c1ccccc1OC(F)F.
What is the InChIKey of 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The InChIKey is LYPALUNSZSJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-17-14-21(15-18(2)25(17)22-7-3-4-8-23(22)35-26(28)29)31-27(34)30-16-20-12-10-19(11-13-20)6-5-9-24(32)33/h3-4,7-8,10-15,26H,5-6,9,16H2,1-2H3,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid?
4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid has a molecular weight of 482.53 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid is sourced from PubChem (CID 155012477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).