4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide

C18H16Cl2F3N3O4S — CID 24603721

IUPAC4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H16Cl2F3N3O4S/c1-29-13-5-9(4-11(19)15(13)30-8-14(24)27)16(28)25-2-3-31-17-12(20)6-10(7-26-17)18(21,22)23/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,25,28)
InChIKeyFHNQWSHKKSOBBL-UHFFFAOYSA-N
MW498.31 g/mol
LogP3.80
Rot. Bonds9

About 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide

4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide (PubChem CID 24603721) has the molecular formula C18H16Cl2F3N3O4S and a molecular weight of 498.31 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
PubChem CID24603721
Molecular FormulaC18H16Cl2F3N3O4S
Molecular Weight498.31 g/mol
Exact Mass497.02
IUPAC Name4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H16Cl2F3N3O4S/c1-29-13-5-9(4-11(19)15(13)30-8-14(24)27)16(28)25-2-3-31-17-12(20)6-10(7-26-17)18(21,22)23/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,25,28)
InChIKeyFHNQWSHKKSOBBL-UHFFFAOYSA-N
XLogP3.80
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(ethylamino)ethyl]-5-methoxybenzamide;hydrochloride
CID 119508033
N-(2-amino-2-methylpropyl)-4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzamide;hydrochloride
CID 119629178
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 51310672
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-(2,6-dimethylphenoxy)ethyl]-5-methoxybenzamide
CID 55724832
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 55893304
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37392929
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 24590783
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55492038
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
CID 16579332
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536727

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide (CID 24603721) is 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide?
The InChIKey is FHNQWSHKKSOBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O4S/c1-29-13-5-9(4-11(19)15(13)30-8-14(24)27)16(28)25-2-3-31-17-12(20)6-10(7-26-17)18(21,22)23/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide?
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide has a molecular weight of 498.31 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 24603721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).