2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

C36H35F3N2O5 — CID 11285093

IUPAC2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H35F3N2O5/c1-2-3-4-5-24-6-8-25(9-7-24)21-40-33(43)28-13-10-26(11-14-28)22-41(23-27-12-19-32(42)31(20-27)35(45)46)34(44)29-15-17-30(18-16-29)36(37,38)39/h6-20,42H,2-5,21-23H2,1H3,(H,40,43)(H,45,46)
InChIKeyKUWSGDRFKSTVEE-UHFFFAOYSA-N
MW632.68 g/mol
LogP7.61
Rot. Bonds13

About 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid

2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (PubChem CID 11285093) has the molecular formula C36H35F3N2O5 and a molecular weight of 632.68 g/mol. Its IUPAC name is 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
PubChem CID11285093
Molecular FormulaC36H35F3N2O5
Molecular Weight632.68 g/mol
Exact Mass632.25
IUPAC Name2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H35F3N2O5/c1-2-3-4-5-24-6-8-25(9-7-24)21-40-33(43)28-13-10-26(11-14-28)22-41(23-27-12-19-32(42)31(20-27)35(45)46)34(44)29-15-17-30(18-16-29)36(37,38)39/h6-20,42H,2-5,21-23H2,1H3,(H,40,43)(H,45,46)
InChIKeyKUWSGDRFKSTVEE-UHFFFAOYSA-N
XLogP7.61
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid (CID 11285093) is 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is CCCCCc1ccc(CNC(=O)c2ccc(CN(Cc3ccc(O)c(C(=O)O)c3)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
The InChIKey is KUWSGDRFKSTVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N2O5/c1-2-3-4-5-24-6-8-25(9-7-24)21-40-33(43)28-13-10-26(11-14-28)22-41(23-27-12-19-32(42)31(20-27)35(45)46)34(44)29-15-17-30(18-16-29)36(37,38)39/h6-20,42H,2-5,21-23H2,1H3,(H,40,43)(H,45,46).
What are the key properties of 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid?
2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid has a molecular weight of 632.68 g/mol, XLogP of 7.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11285093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).