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

C25H33F3N4O2 — CID 58562880

IUPAC1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESCCCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N4O2/c1-2-3-23(34)17-4-7-19(8-5-17)32-13-16(14-32)10-20(33)12-29-24-21-11-18(25(26,27)28)6-9-22(21)30-15-31-24/h6,9,11,15-17,19,23,34H,2-5,7-8,10,12-14H2,1H3,(H,29,30,31)
InChIKeyLUIYHJHRMAOUDH-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.67
Rot. Bonds9

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

1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 58562880) has the molecular formula C25H33F3N4O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
PubChem CID58562880
Molecular FormulaC25H33F3N4O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESCCCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N4O2/c1-2-3-23(34)17-4-7-19(8-5-17)32-13-16(14-32)10-20(33)12-29-24-21-11-18(25(26,27)28)6-9-22(21)30-15-31-24/h6,9,11,15-17,19,23,34H,2-5,7-8,10,12-14H2,1H3,(H,29,30,31)
InChIKeyLUIYHJHRMAOUDH-UHFFFAOYSA-N
XLogP4.67
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 58562880) is 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is CCCC(O)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The InChIKey is LUIYHJHRMAOUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2/c1-2-3-23(34)17-4-7-19(8-5-17)32-13-16(14-32)10-20(33)12-29-24-21-11-18(25(26,27)28)6-9-22(21)30-15-31-24/h6,9,11,15-17,19,23,34H,2-5,7-8,10,12-14H2,1H3,(H,29,30,31).
What are the key properties of 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 478.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-hydroxybutyl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 58562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).