3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C29H27F4N3O2 — CID 53324334

IUPAC3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc2nc(CN3CCN(C(=O)CC(c4ccc(F)cc4)c4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIInChI=1S/C29H27F4N3O2/c1-19-2-11-25-26(16-19)38-27(34-25)18-35-12-14-36(15-13-35)28(37)17-24(21-5-9-23(30)10-6-21)20-3-7-22(8-4-20)29(31,32)33/h2-11,16,24H,12-15,17-18H2,1H3
InChIKeyHZTXFTADMWLCGB-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.16
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 53324334) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID53324334
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1ccc2nc(CN3CCN(C(=O)CC(c4ccc(F)cc4)c4ccc(C(F)(F)F)cc4)CC3)oc2c1
InChIInChI=1S/C29H27F4N3O2/c1-19-2-11-25-26(16-19)38-27(34-25)18-35-12-14-36(15-13-35)28(37)17-24(21-5-9-23(30)10-6-21)20-3-7-22(8-4-20)29(31,32)33/h2-11,16,24H,12-15,17-18H2,1H3
InChIKeyHZTXFTADMWLCGB-UHFFFAOYSA-N
XLogP6.16
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 53324334) is 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccc(F)cc4)c4ccc(C(F)(F)F)cc4)CC3)oc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HZTXFTADMWLCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c1-19-2-11-25-26(16-19)38-27(34-25)18-35-12-14-36(15-13-35)28(37)17-24(21-5-9-23(30)10-6-21)20-3-7-22(8-4-20)29(31,32)33/h2-11,16,24H,12-15,17-18H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 525.55 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 53324334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).