N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide

C25H24ClF4N3O4 — CID 140518755

IUPACN-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2COCC1CC(Nc1ccc(F)cc1)C2
InChIInChI=1S/C25H24ClF4N3O4/c1-14(34)31-22-11-21(26)23(37-25(28,29)30)8-15(22)2-7-24(35)33-19-9-18(10-20(33)13-36-12-19)32-17-5-3-16(27)4-6-17/h2-8,11,18-20,32H,9-10,12-13H2,1H3,(H,31,34)/b7-2+
InChIKeyGJWOPMDOMCPCOT-FARCUNLSSA-N
MW541.93 g/mol
LogP5.22
Rot. Bonds6

About N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide

N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 140518755) has the molecular formula C25H24ClF4N3O4 and a molecular weight of 541.93 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID140518755
Molecular FormulaC25H24ClF4N3O4
Molecular Weight541.93 g/mol
Exact Mass541.14
IUPAC NameN-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2COCC1CC(Nc1ccc(F)cc1)C2
InChIInChI=1S/C25H24ClF4N3O4/c1-14(34)31-22-11-21(26)23(37-25(28,29)30)8-15(22)2-7-24(35)33-19-9-18(10-20(33)13-36-12-19)32-17-5-3-16(27)4-6-17/h2-8,11,18-20,32H,9-10,12-13H2,1H3,(H,31,34)/b7-2+
InChIKeyGJWOPMDOMCPCOT-FARCUNLSSA-N
XLogP5.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
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-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (CID 140518755) is N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is CC(=O)Nc1cc(Cl)c(OC(F)(F)F)cc1/C=C/C(=O)N1C2COCC1CC(Nc1ccc(F)cc1)C2.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GJWOPMDOMCPCOT-FARCUNLSSA-N. The full InChI is InChI=1S/C25H24ClF4N3O4/c1-14(34)31-22-11-21(26)23(37-25(28,29)30)8-15(22)2-7-24(35)33-19-9-18(10-20(33)13-36-12-19)32-17-5-3-16(27)4-6-17/h2-8,11,18-20,32H,9-10,12-13H2,1H3,(H,31,34)/b7-2+.
What are the key properties of N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?
N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 541.93 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[7-(4-fluoroanilino)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 140518755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).