2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C27H27F4N5O3 — CID 165414617

IUPAC2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc4nc(-c5ccc(C(F)(F)F)c(F)c5)oc4c3)CC2)NC2CCCCC12
InChIInChI=1S/C27H27F4N5O3/c28-19-13-15(5-7-18(19)27(29,30)31)24-32-21-8-6-16(14-22(21)39-24)25(38)35-9-11-36(12-10-35)26-33-20-4-2-1-3-17(20)23(37)34-26/h5-8,13-14,17,20,26,33H,1-4,9-12H2,(H,34,37)
InChIKeyMAKLGHPSIBXZIB-UHFFFAOYSA-N
MW545.54 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414617) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414617
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc4nc(-c5ccc(C(F)(F)F)c(F)c5)oc4c3)CC2)NC2CCCCC12
InChIInChI=1S/C27H27F4N5O3/c28-19-13-15(5-7-18(19)27(29,30)31)24-32-21-8-6-16(14-22(21)39-24)25(38)35-9-11-36(12-10-35)26-33-20-4-2-1-3-17(20)23(37)34-26/h5-8,13-14,17,20,26,33H,1-4,9-12H2,(H,34,37)
InChIKeyMAKLGHPSIBXZIB-UHFFFAOYSA-N
XLogP3.97
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414617) is 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3ccc4nc(-c5ccc(C(F)(F)F)c(F)c5)oc4c3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is MAKLGHPSIBXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c28-19-13-15(5-7-18(19)27(29,30)31)24-32-21-8-6-16(14-22(21)39-24)25(38)35-9-11-36(12-10-35)26-33-20-4-2-1-3-17(20)23(37)34-26/h5-8,13-14,17,20,26,33H,1-4,9-12H2,(H,34,37).
What are the key properties of 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 545.54 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).