2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid

C24H23F6NO3 — CID 87071673

IUPAC2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO3/c1-13(22(33)34)15-8-16(10-19(9-15)24(28,29)30)20-5-4-18(23(25,26)27)11-17(20)12-31-7-6-21(32)14-2-3-14/h4-5,8-11,13-14,31H,2-3,6-7,12H2,1H3,(H,33,34)
InChIKeyNGGKIHRGSRZEMS-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.04
Rot. Bonds9

About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 87071673) has the molecular formula C24H23F6NO3 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID87071673
Molecular FormulaC24H23F6NO3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6NO3/c1-13(22(33)34)15-8-16(10-19(9-15)24(28,29)30)20-5-4-18(23(25,26)27)11-17(20)12-31-7-6-21(32)14-2-3-14/h4-5,8-11,13-14,31H,2-3,6-7,12H2,1H3,(H,33,34)
InChIKeyNGGKIHRGSRZEMS-UHFFFAOYSA-N
XLogP6.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 86651111
(2R)-2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methoxyphenyl]propanoic acid
CID 118619846
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
CID 142785861
2-[2-fluoro-5-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607864
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[3,4-bis[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
CID 87697048
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]propanoic acid
CID 68761400
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 87071673) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid is CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is NGGKIHRGSRZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6NO3/c1-13(22(33)34)15-8-16(10-19(9-15)24(28,29)30)20-5-4-18(23(25,26)27)11-17(20)12-31-7-6-21(32)14-2-3-14/h4-5,8-11,13-14,31H,2-3,6-7,12H2,1H3,(H,33,34).
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 487.44 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 87071673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).