N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide

C22H21ClF3N3O4 — CID 4996190

IUPACN-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCOC(COc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H21ClF3N3O4/c1-14(30)28-19-10-17(23)5-2-15(19)3-7-21(31)29-8-9-32-18(12-29)13-33-20-6-4-16(11-27-20)22(24,25)26/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,28,30)
InChIKeyONKSRNDLQNQTMV-UHFFFAOYSA-N
MW483.87 g/mol
LogP4.03
Rot. Bonds6

About N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide

N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide (PubChem CID 4996190) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide
PubChem CID4996190
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC NameN-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCOC(COc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H21ClF3N3O4/c1-14(30)28-19-10-17(23)5-2-15(19)3-7-21(31)29-8-9-32-18(12-29)13-33-20-6-4-16(11-27-20)22(24,25)26/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,28,30)
InChIKeyONKSRNDLQNQTMV-UHFFFAOYSA-N
XLogP4.03
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide (CID 4996190) is N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCOC(COc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide?
The InChIKey is ONKSRNDLQNQTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c1-14(30)28-19-10-17(23)5-2-15(19)3-7-21(31)29-8-9-32-18(12-29)13-33-20-6-4-16(11-27-20)22(24,25)26/h2-7,10-11,18H,8-9,12-13H2,1H3,(H,28,30).
What are the key properties of N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide?
N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide has a molecular weight of 483.87 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-oxo-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 4996190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).