1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

C50H58F6N8O4 — CID 158422110

IUPAC1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1
InChIInChI=1S/2C25H29F3N4O2/c2*26-25(27,28)18-5-8-22-21(11-18)24(31-15-30-22)29-12-20(33)10-16-13-32(14-16)19-6-3-17(4-7-19)23-2-1-9-34-23/h2*1-2,5,8,11,15-17,19,23H,3-4,6-7,9-10,12-14H2,(H,29,30,31)
InChIKeyHAPMOYMUQFEHAR-UHFFFAOYSA-N
MW949.05 g/mol
LogP8.93
Rot. Bonds14

About 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 158422110) has the molecular formula C50H58F6N8O4 and a molecular weight of 949.05 g/mol. Its IUPAC name is 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
PubChem CID158422110
Molecular FormulaC50H58F6N8O4
Molecular Weight949.05 g/mol
Exact Mass948.45
IUPAC Name1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1
InChIInChI=1S/2C25H29F3N4O2/c2*26-25(27,28)18-5-8-22-21(11-18)24(31-15-30-22)29-12-20(33)10-16-13-32(14-16)19-6-3-17(4-7-19)23-2-1-9-34-23/h2*1-2,5,8,11,15-17,19,23H,3-4,6-7,9-10,12-14H2,(H,29,30,31)
InChIKeyHAPMOYMUQFEHAR-UHFFFAOYSA-N
XLogP8.93
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.05
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 158422110) is 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1.O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(C3C=CCO3)CC2)C1.
What is the InChIKey of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The InChIKey is HAPMOYMUQFEHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29F3N4O2/c2*26-25(27,28)18-5-8-22-21(11-18)24(31-15-30-22)29-12-20(33)10-16-13-32(14-16)19-6-3-17(4-7-19)23-2-1-9-34-23/h2*1-2,5,8,11,15-17,19,23H,3-4,6-7,9-10,12-14H2,(H,29,30,31).
What are the key properties of 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 949.05 g/mol, XLogP of 8.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 158422110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).