2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid

C39H40F3N3O8 — CID 71111944

IUPAC2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(C(=O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-31-16-12-28(13-17-31)38(50)53-33-19-15-30(43-23-33)24-45(25-35(46)47)37(49)27-10-8-26(9-11-27)36(48)44-22-29-14-18-32(51-2)21-34(29)39(40,41)42/h8-19,21,23H,3-7,20,22,24-25H2,1-2H3,(H,44,48)(H,46,47)
InChIKeyAFCPHCZJUDFIJG-UHFFFAOYSA-N
MW735.76 g/mol
LogP7.33
Rot. Bonds18

About 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid

2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid (PubChem CID 71111944) has the molecular formula C39H40F3N3O8 and a molecular weight of 735.76 g/mol. Its IUPAC name is 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid
PubChem CID71111944
Molecular FormulaC39H40F3N3O8
Molecular Weight735.76 g/mol
Exact Mass735.28
IUPAC Name2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(C(=O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-31-16-12-28(13-17-31)38(50)53-33-19-15-30(43-23-33)24-45(25-35(46)47)37(49)27-10-8-26(9-11-27)36(48)44-22-29-14-18-32(51-2)21-34(29)39(40,41)42/h8-19,21,23H,3-7,20,22,24-25H2,1-2H3,(H,44,48)(H,46,47)
InChIKeyAFCPHCZJUDFIJG-UHFFFAOYSA-N
XLogP7.33
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.76
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid (CID 71111944) is 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(C(=O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid?
The InChIKey is AFCPHCZJUDFIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-31-16-12-28(13-17-31)38(50)53-33-19-15-30(43-23-33)24-45(25-35(46)47)37(49)27-10-8-26(9-11-27)36(48)44-22-29-14-18-32(51-2)21-34(29)39(40,41)42/h8-19,21,23H,3-7,20,22,24-25H2,1-2H3,(H,44,48)(H,46,47).
What are the key properties of 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid?
2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid has a molecular weight of 735.76 g/mol, XLogP of 7.33, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-heptoxybenzoyl)oxy-2-pyridinyl]methyl-[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 71111944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).