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

C26H35F3N4O2 — CID 58562570

IUPAC1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESCCC(O)(CC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-3-25(35,4-2)18-5-8-20(9-6-18)33-14-17(15-33)11-21(34)13-30-24-22-12-19(26(27,28)29)7-10-23(22)31-16-32-24/h7,10,12,16-18,20,35H,3-6,8-9,11,13-15H2,1-2H3,(H,30,31,32)
InChIKeyZABNPDOXRUKYKM-UHFFFAOYSA-N
MW492.59 g/mol
LogP5.06
Rot. Bonds9

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

1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 58562570) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
PubChem CID58562570
Molecular FormulaC26H35F3N4O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Name1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
SMILESCCC(O)(CC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-3-25(35,4-2)18-5-8-20(9-6-18)33-14-17(15-33)11-21(34)13-30-24-22-12-19(26(27,28)29)7-10-23(22)31-16-32-24/h7,10,12,16-18,20,35H,3-6,8-9,11,13-15H2,1-2H3,(H,30,31,32)
InChIKeyZABNPDOXRUKYKM-UHFFFAOYSA-N
XLogP5.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The IUPAC name of 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 58562570) is 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.
What is the SMILES notation for 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The canonical SMILES for 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is CCC(O)(CC)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
The InChIKey is ZABNPDOXRUKYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c1-3-25(35,4-2)18-5-8-20(9-6-18)33-14-17(15-33)11-21(34)13-30-24-22-12-19(26(27,28)29)7-10-23(22)31-16-32-24/h7,10,12,16-18,20,35H,3-6,8-9,11,13-15H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?
1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 492.59 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-hydroxypentan-3-yl)cyclohexyl]azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 58562570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).