N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

C18H17F3N4O4S — CID 2983813

IUPACN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)12-1-3-15(24-5-7-29-8-6-24)14(9-12)23-16(26)11-30-17-4-2-13(10-22-17)25(27)28/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyAMRPUWHNUVBZSW-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.58
Rot. Bonds6

About N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (PubChem CID 2983813) has the molecular formula C18H17F3N4O4S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
PubChem CID2983813
Molecular FormulaC18H17F3N4O4S
Molecular Weight442.42 g/mol
Exact Mass442.09
IUPAC NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H17F3N4O4S/c19-18(20,21)12-1-3-15(24-5-7-29-8-6-24)14(9-12)23-16(26)11-30-17-4-2-13(10-22-17)25(27)28/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyAMRPUWHNUVBZSW-UHFFFAOYSA-N
XLogP3.58
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide (CID 2983813) is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is AMRPUWHNUVBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O4S/c19-18(20,21)12-1-3-15(24-5-7-29-8-6-24)14(9-12)23-16(26)11-30-17-4-2-13(10-22-17)25(27)28/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide?
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 442.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 2983813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).