N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C22H26F3N5O — CID 54769955

IUPACN-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H26F3N5O/c1-2-14-3-6-17(7-4-14)30-11-16(12-30)29-20(31)10-26-21-18-9-15(22(23,24)25)5-8-19(18)27-13-28-21/h2,5,8-9,13-14,16-17H,1,3-4,6-7,10-12H2,(H,29,31)(H,26,27,28)
InChIKeyKKKXFBGADHIQJX-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769955) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769955
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC NameN-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H26F3N5O/c1-2-14-3-6-17(7-4-14)30-11-16(12-30)29-20(31)10-26-21-18-9-15(22(23,24)25)5-8-19(18)27-13-28-21/h2,5,8-9,13-14,16-17H,1,3-4,6-7,10-12H2,(H,29,31)(H,26,27,28)
InChIKeyKKKXFBGADHIQJX-UHFFFAOYSA-N
XLogP3.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769955) is N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is KKKXFBGADHIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-2-14-3-6-17(7-4-14)30-11-16(12-30)29-20(31)10-26-21-18-9-15(22(23,24)25)5-8-19(18)27-13-28-21/h2,5,8-9,13-14,16-17H,1,3-4,6-7,10-12H2,(H,29,31)(H,26,27,28).
What are the key properties of N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 433.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).