5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid

C21H22F3NO3 — CID 120547242

IUPAC5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)13-12-15-6-8-17(9-7-15)20(28)25-18(10-11-19(26)27)14-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,25,28)(H,26,27)
InChIKeyNXJMYRUBFGYKDG-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.39
Rot. Bonds9

About 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid

5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid (PubChem CID 120547242) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid
PubChem CID120547242
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c22-21(23,24)13-12-15-6-8-17(9-7-15)20(28)25-18(10-11-19(26)27)14-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,25,28)(H,26,27)
InChIKeyNXJMYRUBFGYKDG-UHFFFAOYSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-acetylbenzoyl)amino]-5-phenylpentanoic acid
CID 120546799
5-phenyl-4-[[4-(propan-2-yloxymethyl)benzoyl]amino]pentanoic acid
CID 120547120
5-phenyl-4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]pentanoic acid
CID 120547139
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
4-[[3-(difluoromethoxy)benzoyl]amino]-5-phenylpentanoic acid
CID 120546950
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
CID 120523377
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[[4-(methylcarbamoyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511914
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
4-[(3-aminopyrazine-2-carbonyl)amino]-5-phenylpentanoic acid
CID 120546825

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid (CID 120547242) is 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid?
The InChIKey is NXJMYRUBFGYKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c22-21(23,24)13-12-15-6-8-17(9-7-15)20(28)25-18(10-11-19(26)27)14-16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,25,28)(H,26,27).
What are the key properties of 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid?
5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid has a molecular weight of 393.41 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 120547242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).