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

C21H22F3NO4 — CID 127042148

IUPAC2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVPAHYLNIDWFBPW-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.30
Rot. Bonds8

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

2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127042148) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127042148
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVPAHYLNIDWFBPW-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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127042148) is 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is VPAHYLNIDWFBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]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-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127042148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).