2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C36H37F3N2O3 — CID 154454031

IUPAC2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CN(CC(=O)O)Cc4ccc(C(F)(F)F)cc4)cc3)c2)cc1
InChIInChI=1S/C36H37F3N2O3/c1-2-3-4-6-26-9-11-27(12-10-26)22-40-35(44)32-8-5-7-31(21-32)30-17-13-28(14-18-30)23-41(25-34(42)43)24-29-15-19-33(20-16-29)36(37,38)39/h5,7-21H,2-4,6,22-25H2,1H3,(H,40,44)(H,42,43)
InChIKeyNBOUTWOZDTXXQU-UHFFFAOYSA-N
MW602.70 g/mol
LogP8.12
Rot. Bonds14

About 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 154454031) has the molecular formula C36H37F3N2O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID154454031
Molecular FormulaC36H37F3N2O3
Molecular Weight602.70 g/mol
Exact Mass602.28
IUPAC Name2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CN(CC(=O)O)Cc4ccc(C(F)(F)F)cc4)cc3)c2)cc1
InChIInChI=1S/C36H37F3N2O3/c1-2-3-4-6-26-9-11-27(12-10-26)22-40-35(44)32-8-5-7-31(21-32)30-17-13-28(14-18-30)23-41(25-34(42)43)24-29-15-19-33(20-16-29)36(37,38)39/h5,7-21H,2-4,6,22-25H2,1H3,(H,40,44)(H,42,43)
InChIKeyNBOUTWOZDTXXQU-UHFFFAOYSA-N
XLogP8.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 58.12
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

3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
CID 67188920
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 134803176
3-(4-butylphenyl)benzoic acid
CID 2757303
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 69289599
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155725
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 154454031) is 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CN(CC(=O)O)Cc4ccc(C(F)(F)F)cc4)cc3)c2)cc1.
What is the InChIKey of 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is NBOUTWOZDTXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N2O3/c1-2-3-4-6-26-9-11-27(12-10-26)22-40-35(44)32-8-5-7-31(21-32)30-17-13-28(14-18-30)23-41(25-34(42)43)24-29-15-19-33(20-16-29)36(37,38)39/h5,7-21H,2-4,6,22-25H2,1H3,(H,40,44)(H,42,43).
What are the key properties of 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 602.70 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 154454031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).