2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid

C27H25F3N2O3S — CID 89296209

IUPAC2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid
SMILESO=C(O)CC12CN(c3ccc(Sc4cccc(OCc5ccccc5)c4)c(C(F)(F)F)c3)CCN1C2
InChIInChI=1S/C27H25F3N2O3S/c28-27(29,30)23-13-20(31-11-12-32-18-26(32,17-31)15-25(33)34)9-10-24(23)36-22-8-4-7-21(14-22)35-16-19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-18H2,(H,33,34)
InChIKeyAIKWMXFIBLQCSG-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.78
Rot. Bonds8

About 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid

2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid (PubChem CID 89296209) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid
PubChem CID89296209
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid
SMILESO=C(O)CC12CN(c3ccc(Sc4cccc(OCc5ccccc5)c4)c(C(F)(F)F)c3)CCN1C2
InChIInChI=1S/C27H25F3N2O3S/c28-27(29,30)23-13-20(31-11-12-32-18-26(32,17-31)15-25(33)34)9-10-24(23)36-22-8-4-7-21(14-22)35-16-19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-18H2,(H,33,34)
InChIKeyAIKWMXFIBLQCSG-UHFFFAOYSA-N
XLogP5.78
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid?
The IUPAC name of 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid (CID 89296209) is 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid is O=C(O)CC12CN(c3ccc(Sc4cccc(OCc5ccccc5)c4)c(C(F)(F)F)c3)CCN1C2.
What is the InChIKey of 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid?
The InChIKey is AIKWMXFIBLQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c28-27(29,30)23-13-20(31-11-12-32-18-26(32,17-31)15-25(33)34)9-10-24(23)36-22-8-4-7-21(14-22)35-16-19-5-2-1-3-6-19/h1-10,13-14H,11-12,15-18H2,(H,33,34).
What are the key properties of 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid?
2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid has a molecular weight of 514.57 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-1,4-diazabicyclo[4.1.0]heptan-6-yl]acetic acid is sourced from PubChem (CID 89296209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).