2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide

C27H22Cl2F3N3O5S — CID 57134416

IUPAC2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(CC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O5S/c1-15-33-26-22(5-4-6-23(26)41-15)38-14-19-20(28)11-12-21(25(19)29)34(3)24(37)13-35(16(2)36)40-18-9-7-17(8-10-18)39-27(30,31)32/h4-12H,13-14H2,1-3H3
InChIKeyISZMUDQVTQGTGB-UHFFFAOYSA-N
MW628.46 g/mol
LogP7.19
Rot. Bonds9

About 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide

2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 57134416) has the molecular formula C27H22Cl2F3N3O5S and a molecular weight of 628.46 g/mol. Its IUPAC name is 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide
PubChem CID57134416
Molecular FormulaC27H22Cl2F3N3O5S
Molecular Weight628.46 g/mol
Exact Mass627.06
IUPAC Name2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(CC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22Cl2F3N3O5S/c1-15-33-26-22(5-4-6-23(26)41-15)38-14-19-20(28)11-12-21(25(19)29)34(3)24(37)13-35(16(2)36)40-18-9-7-17(8-10-18)39-27(30,31)32/h4-12H,13-14H2,1-3H3
InChIKeyISZMUDQVTQGTGB-UHFFFAOYSA-N
XLogP7.19
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.46
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide (CID 57134416) is 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide is CC(=O)N(CC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl)Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is ISZMUDQVTQGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O5S/c1-15-33-26-22(5-4-6-23(26)41-15)38-14-19-20(28)11-12-21(25(19)29)34(3)24(37)13-35(16(2)36)40-18-9-7-17(8-10-18)39-27(30,31)32/h4-12H,13-14H2,1-3H3.
What are the key properties of 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide?
2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 628.46 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[4-(trifluoromethoxy)phenoxy]amino]-N-[2,4-dichloro-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 57134416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).