1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one

C26H32F3N5O2 — CID 58562711

IUPAC1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one
SMILESCN1C(=O)CCC1C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-33-23(8-9-24(33)36)17-2-5-19(6-3-17)34-13-16(14-34)10-20(35)12-30-25-21-11-18(26(27,28)29)4-7-22(21)31-15-32-25/h4,7,11,15-17,19,23H,2-3,5-6,8-10,12-14H2,1H3,(H,30,31,32)
InChIKeyMEKFBYQMGXNSEX-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.13
Rot. Bonds7

About 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one

1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one (PubChem CID 58562711) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one
PubChem CID58562711
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one
SMILESCN1C(=O)CCC1C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-33-23(8-9-24(33)36)17-2-5-19(6-3-17)34-13-16(14-34)10-20(35)12-30-25-21-11-18(26(27,28)29)4-7-22(21)31-15-32-25/h4,7,11,15-17,19,23H,2-3,5-6,8-10,12-14H2,1H3,(H,30,31,32)
InChIKeyMEKFBYQMGXNSEX-UHFFFAOYSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one (CID 58562711) is 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one is CN1C(=O)CCC1C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one?
The InChIKey is MEKFBYQMGXNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-33-23(8-9-24(33)36)17-2-5-19(6-3-17)34-13-16(14-34)10-20(35)12-30-25-21-11-18(26(27,28)29)4-7-22(21)31-15-32-25/h4,7,11,15-17,19,23H,2-3,5-6,8-10,12-14H2,1H3,(H,30,31,32).
What are the key properties of 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one?
1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one has a molecular weight of 503.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 58562711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).