3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C19H17ClF3N3O4 — CID 67766117

IUPAC3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17ClF3N3O4/c20-15-6-5-13(9-14(15)19(21,22)23)26-18(30)25-10-11-1-3-12(4-2-11)17(29)24-8-7-16(27)28/h1-6,9H,7-8,10H2,(H,24,29)(H,27,28)(H2,25,26,30)
InChIKeyUYPBBZNWCYYRSI-UHFFFAOYSA-N
MW443.81 g/mol
LogP3.88
Rot. Bonds7

About 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67766117) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID67766117
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Name3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17ClF3N3O4/c20-15-6-5-13(9-14(15)19(21,22)23)26-18(30)25-10-11-1-3-12(4-2-11)17(29)24-8-7-16(27)28/h1-6,9H,7-8,10H2,(H,24,29)(H,27,28)(H2,25,26,30)
InChIKeyUYPBBZNWCYYRSI-UHFFFAOYSA-N
XLogP3.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 67766117) is 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is UYPBBZNWCYYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O4/c20-15-6-5-13(9-14(15)19(21,22)23)26-18(30)25-10-11-1-3-12(4-2-11)17(29)24-8-7-16(27)28/h1-6,9H,7-8,10H2,(H,24,29)(H,27,28)(H2,25,26,30).
What are the key properties of 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 443.81 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67766117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).