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

C20H21F3N2O4 — CID 10916591

IUPAC2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H21F3N2O4/c1-3-13(18(26)27)10-12-4-9-17(29-2)16(11-12)25-19(28)24-15-7-5-14(6-8-15)20(21,22)23/h4-9,11,13H,3,10H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyCDROLHOHBQXVCB-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.01
Rot. Bonds7

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

2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid (PubChem CID 10916591) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid
PubChem CID10916591
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H21F3N2O4/c1-3-13(18(26)27)10-12-4-9-17(29-2)16(11-12)25-19(28)24-15-7-5-14(6-8-15)20(21,22)23/h4-9,11,13H,3,10H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyCDROLHOHBQXVCB-UHFFFAOYSA-N
XLogP5.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid (CID 10916591) is 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid?
The InChIKey is CDROLHOHBQXVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-3-13(18(26)27)10-12-4-9-17(29-2)16(11-12)25-19(28)24-15-7-5-14(6-8-15)20(21,22)23/h4-9,11,13H,3,10H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid?
2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid has a molecular weight of 410.39 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 10916591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).