1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

C21H25F3N4O2 — CID 58562566

IUPAC1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(O)CC2)C1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)14-1-6-19-18(8-14)20(27-12-26-19)25-9-17(30)7-13-10-28(11-13)15-2-4-16(29)5-3-15/h1,6,8,12-13,15-16,29H,2-5,7,9-11H2,(H,25,26,27)
InChIKeyKRMMCAPWDPUWKA-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.26
Rot. Bonds6

About 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 58562566) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
PubChem CID58562566
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(O)CC2)C1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)14-1-6-19-18(8-14)20(27-12-26-19)25-9-17(30)7-13-10-28(11-13)15-2-4-16(29)5-3-15/h1,6,8,12-13,15-16,29H,2-5,7,9-11H2,(H,25,26,27)
InChIKeyKRMMCAPWDPUWKA-UHFFFAOYSA-N
XLogP3.26
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 58562566) is 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)CC1CN(C2CCC(O)CC2)C1.
What is the InChIKey of 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The InChIKey is KRMMCAPWDPUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-21(23,24)14-1-6-19-18(8-14)20(27-12-26-19)25-9-17(30)7-13-10-28(11-13)15-2-4-16(29)5-3-15/h1,6,8,12-13,15-16,29H,2-5,7,9-11H2,(H,25,26,27).
What are the key properties of 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 422.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 58562566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).