2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid

C37H31F3N2O5S — CID 20602608

IUPAC2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NSc5ccc(C(F)(F)F)cc5)CC4)ccc3c2)cc1
InChIInChI=1S/C37H31F3N2O5S/c38-37(39,40)26-9-19-32(20-10-26)48-42-27-11-17-29(18-12-27)47-31-16-8-24-21-30(15-7-25(24)22-31)46-28-13-5-23(6-14-28)35(43)41-34-4-2-1-3-33(34)36(44)45/h1-10,13-16,19-22,27,29,42H,11-12,17-18H2,(H,41,43)(H,44,45)
InChIKeyQOFLQRXVRFENHR-UHFFFAOYSA-N
MW672.73 g/mol
LogP9.59
Rot. Bonds10

About 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid

2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (PubChem CID 20602608) has the molecular formula C37H31F3N2O5S and a molecular weight of 672.73 g/mol. Its IUPAC name is 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
PubChem CID20602608
Molecular FormulaC37H31F3N2O5S
Molecular Weight672.73 g/mol
Exact Mass672.19
IUPAC Name2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NSc5ccc(C(F)(F)F)cc5)CC4)ccc3c2)cc1
InChIInChI=1S/C37H31F3N2O5S/c38-37(39,40)26-9-19-32(20-10-26)48-42-27-11-17-29(18-12-27)47-31-16-8-24-21-30(15-7-25(24)22-31)46-28-13-5-23(6-14-28)35(43)41-34-4-2-1-3-33(34)36(44)45/h1-10,13-16,19-22,27,29,42H,11-12,17-18H2,(H,41,43)(H,44,45)
InChIKeyQOFLQRXVRFENHR-UHFFFAOYSA-N
XLogP9.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid (CID 20602608) is 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(OC4CCC(NSc5ccc(C(F)(F)F)cc5)CC4)ccc3c2)cc1.
What is the InChIKey of 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
The InChIKey is QOFLQRXVRFENHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3N2O5S/c38-37(39,40)26-9-19-32(20-10-26)48-42-27-11-17-29(18-12-27)47-31-16-8-24-21-30(15-7-25(24)22-31)46-28-13-5-23(6-14-28)35(43)41-34-4-2-1-3-33(34)36(44)45/h1-10,13-16,19-22,27,29,42H,11-12,17-18H2,(H,41,43)(H,44,45).
What are the key properties of 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid?
2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid has a molecular weight of 672.73 g/mol, XLogP of 9.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[[4-(trifluoromethyl)phenyl]sulfanylamino]cyclohexyl]oxynaphthalen-2-yl]oxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 20602608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).