2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid

C19H18F3N3O4 — CID 22092703

IUPAC2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2cccc(NC(=O)NCCC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)8-9-23-18(29)25-15-3-1-2-14(10-15)12-4-6-13(7-5-12)17(28)24-11-16(26)27/h1-7,10H,8-9,11H2,(H,24,28)(H,26,27)(H2,23,25,29)
InChIKeyIJENETYCQWASFU-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.24
Rot. Bonds7

About 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid

2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid (PubChem CID 22092703) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
PubChem CID22092703
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2cccc(NC(=O)NCCC(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O4/c20-19(21,22)8-9-23-18(29)25-15-3-1-2-14(10-15)12-4-6-13(7-5-12)17(28)24-11-16(26)27/h1-7,10H,8-9,11H2,(H,24,28)(H,26,27)(H2,23,25,29)
InChIKeyIJENETYCQWASFU-UHFFFAOYSA-N
XLogP3.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[3-(propan-2-ylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
CID 22092707
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
1-[3-[1-(ethylamino)ethyl]phenyl]-3-(3,3,3-trifluoropropyl)urea
CID 63227876
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075740
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylbenzamide
CID 36915136
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
2-[[4-[(3-fluorobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434759
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid (CID 22092703) is 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(-c2cccc(NC(=O)NCCC(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid?
The InChIKey is IJENETYCQWASFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c20-19(21,22)8-9-23-18(29)25-15-3-1-2-14(10-15)12-4-6-13(7-5-12)17(28)24-11-16(26)27/h1-7,10H,8-9,11H2,(H,24,28)(H,26,27)(H2,23,25,29).
What are the key properties of 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid?
2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid has a molecular weight of 409.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 22092703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).