[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate

C22H16Cl2F3NO4S — CID 68800593

IUPAC[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2cccc(C(F)(F)F)c2)sc1OC(=O)O
InChIInChI=1S/C22H16Cl2F3NO4S/c1-11(2)28(19(29)15-7-6-14(23)9-16(15)24)17-10-18(33-20(17)32-21(30)31)12-4-3-5-13(8-12)22(25,26)27/h3-11H,1-2H3,(H,30,31)
InChIKeyNYQXPPNWYXHKKJ-UHFFFAOYSA-N
MW518.34 g/mol
LogP7.85
Rot. Bonds5

About [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate

[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 68800593) has the molecular formula C22H16Cl2F3NO4S and a molecular weight of 518.34 g/mol. Its IUPAC name is [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
PubChem CID68800593
Molecular FormulaC22H16Cl2F3NO4S
Molecular Weight518.34 g/mol
Exact Mass517.01
IUPAC Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2cccc(C(F)(F)F)c2)sc1OC(=O)O
InChIInChI=1S/C22H16Cl2F3NO4S/c1-11(2)28(19(29)15-7-6-14(23)9-16(15)24)17-10-18(33-20(17)32-21(30)31)12-4-3-5-13(8-12)22(25,26)27/h3-11H,1-2H3,(H,30,31)
InChIKeyNYQXPPNWYXHKKJ-UHFFFAOYSA-N
XLogP7.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.34
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate (CID 68800593) is [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2cccc(C(F)(F)F)c2)sc1OC(=O)O.
What is the InChIKey of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is NYQXPPNWYXHKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO4S/c1-11(2)28(19(29)15-7-6-14(23)9-16(15)24)17-10-18(33-20(17)32-21(30)31)12-4-3-5-13(8-12)22(25,26)27/h3-11H,1-2H3,(H,30,31).
What are the key properties of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 518.34 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68800593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).