2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid

C21H25F3N2O3 — CID 151797621

IUPAC2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NCNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H25F3N2O3/c1-3-16(20(27)28)10-15-6-9-19(29-2)18(11-15)26-13-25-12-14-4-7-17(8-5-14)21(22,23)24/h4-9,11,16,25-26H,3,10,12-13H2,1-2H3,(H,27,28)
InChIKeyRXXVQMVIWJWSGS-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.53
Rot. Bonds10

About 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid (PubChem CID 151797621) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
PubChem CID151797621
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NCNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H25F3N2O3/c1-3-16(20(27)28)10-15-6-9-19(29-2)18(11-15)26-13-25-12-14-4-7-17(8-5-14)21(22,23)24/h4-9,11,16,25-26H,3,10,12-13H2,1-2H3,(H,27,28)
InChIKeyRXXVQMVIWJWSGS-UHFFFAOYSA-N
XLogP4.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methoxy-3-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]methyl]butanoic acid
CID 22494205
2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid
CID 142657407
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11567447
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
2-[[3-methoxy-4-[[5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]oxy]phenyl]methyl]butanoic acid
CID 69205284
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid (CID 151797621) is 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(NCNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid?
The InChIKey is RXXVQMVIWJWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-3-16(20(27)28)10-15-6-9-19(29-2)18(11-15)26-13-25-12-14-4-7-17(8-5-14)21(22,23)24/h4-9,11,16,25-26H,3,10,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid has a molecular weight of 410.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 151797621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).