2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

C21H22F3NO5 — CID 10432525

IUPAC2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZIUZYSIAUTXUHH-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.18
Rot. Bonds9

About 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 10432525) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID10432525
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZIUZYSIAUTXUHH-UHFFFAOYSA-N
XLogP4.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 10432525) is 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is ZIUZYSIAUTXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)30-21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 425.40 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10432525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).