2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid

C30H32F2N2O5 — CID 53240908

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C30H32F2N2O5/c1-33-12-10-23(11-13-33)30(37)34(18-29(35)36)17-20-4-3-5-21(14-20)19-39-24-8-6-22(7-9-24)25-15-26(31)27(32)16-28(25)38-2/h3-9,14-16,23H,10-13,17-19H2,1-2H3,(H,35,36)
InChIKeySFKHNEWWJVRKKE-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.97
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid (PubChem CID 53240908) has the molecular formula C30H32F2N2O5 and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
PubChem CID53240908
Molecular FormulaC30H32F2N2O5
Molecular Weight538.59 g/mol
Exact Mass538.23
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)C3CCN(C)CC3)c2)cc1
InChIInChI=1S/C30H32F2N2O5/c1-33-12-10-23(11-13-33)30(37)34(18-29(35)36)17-20-4-3-5-21(14-20)19-39-24-8-6-22(7-9-24)25-15-26(31)27(32)16-28(25)38-2/h3-9,14-16,23H,10-13,17-19H2,1-2H3,(H,35,36)
InChIKeySFKHNEWWJVRKKE-UHFFFAOYSA-N
XLogP4.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid with MolForge

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Related Compounds

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
CID 58293992
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 52933305
3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
CID 52933264
ethyl 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid
CID 123696668
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
CID 118913550
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid (CID 53240908) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CN(CC(=O)O)C(=O)C3CCN(C)CC3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid?
The InChIKey is SFKHNEWWJVRKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O5/c1-33-12-10-23(11-13-33)30(37)34(18-29(35)36)17-20-4-3-5-21(14-20)19-39-24-8-6-22(7-9-24)25-15-26(31)27(32)16-28(25)38-2/h3-9,14-16,23H,10-13,17-19H2,1-2H3,(H,35,36).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid has a molecular weight of 538.59 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 53240908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).