5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid

C19H20F3N3O3 — CID 122016176

IUPAC5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)16-11-14(8-9-23-16)12-24-18(28)25-15(6-7-17(26)27)10-13-4-2-1-3-5-13/h1-5,8-9,11,15H,6-7,10,12H2,(H,26,27)(H2,24,25,28)
InChIKeyZXETUZAJIUPAEH-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.38
Rot. Bonds8

About 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid

5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid (PubChem CID 122016176) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid
PubChem CID122016176
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)16-11-14(8-9-23-16)12-24-18(28)25-15(6-7-17(26)27)10-13-4-2-1-3-5-13/h1-5,8-9,11,15H,6-7,10,12H2,(H,26,27)(H2,24,25,28)
InChIKeyZXETUZAJIUPAEH-UHFFFAOYSA-N
XLogP3.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000992
4-[(2,5-difluorophenyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000989
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
5-phenyl-4-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]pentanoic acid
CID 120547139
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[(4-aminopyrimidin-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122028214
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid (CID 122016176) is 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NCc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid?
The InChIKey is ZXETUZAJIUPAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)16-11-14(8-9-23-16)12-24-18(28)25-15(6-7-17(26)27)10-13-4-2-1-3-5-13/h1-5,8-9,11,15H,6-7,10,12H2,(H,26,27)(H2,24,25,28).
What are the key properties of 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid?
5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid has a molecular weight of 395.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 122016176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).