[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid

C22H23F3N2O5S — CID 67534795

IUPAC[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)O)CCSCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O5S/c1-31-16-6-7-18(17(12-16)22(23,24)25)32-15-4-2-14(3-5-15)13-26-19(28)21(27-20(29)30)8-10-33-11-9-21/h2-7,12,27H,8-11,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyOKLGMHZJVMFCQA-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.66
Rot. Bonds7

About [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid

[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid (PubChem CID 67534795) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
PubChem CID67534795
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)O)CCSCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O5S/c1-31-16-6-7-18(17(12-16)22(23,24)25)32-15-4-2-14(3-5-15)13-26-19(28)21(27-20(29)30)8-10-33-11-9-21/h2-7,12,27H,8-11,13H2,1H3,(H,26,28)(H,29,30)
InChIKeyOKLGMHZJVMFCQA-UHFFFAOYSA-N
XLogP4.66
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid?
The IUPAC name of [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid (CID 67534795) is [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid.
What is the SMILES notation for [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid?
The canonical SMILES for [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)O)CCSCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid?
The InChIKey is OKLGMHZJVMFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-31-16-6-7-18(17(12-16)22(23,24)25)32-15-4-2-14(3-5-15)13-26-19(28)21(27-20(29)30)8-10-33-11-9-21/h2-7,12,27H,8-11,13H2,1H3,(H,26,28)(H,29,30).
What are the key properties of [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid?
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid has a molecular weight of 484.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid is sourced from PubChem (CID 67534795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).