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

C21H22F3NO4 — CID 10201545

IUPAC2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-9-18(29-2)16(11-13)12-25-19(26)15-5-7-17(8-6-15)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyPFMGKNXOXIEXRB-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.30
Rot. Bonds8

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

2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (PubChem CID 10201545) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
PubChem CID10201545
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-9-18(29-2)16(11-13)12-25-19(26)15-5-7-17(8-6-15)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyPFMGKNXOXIEXRB-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (CID 10201545) is 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The InChIKey is PFMGKNXOXIEXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-9-18(29-2)16(11-13)12-25-19(26)15-5-7-17(8-6-15)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid has a molecular weight of 409.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10201545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).