3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C29H30F4N4O4 — CID 53325715

IUPAC3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1
InChIInChI=1S/C29H30F4N4O4/c30-23-3-1-2-21(16-23)24(20-4-6-22(7-5-20)29(31,32)33)17-27(38)36-10-8-35(9-11-36)18-26-34-25(19-41-26)28(39)37-12-14-40-15-13-37/h1-7,16,19,24H,8-15,17-18H2
InChIKeyDRXYZFWAAVIUQZ-UHFFFAOYSA-N
MW574.58 g/mol
LogP4.17
Rot. Bonds7

About 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 53325715) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID53325715
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CC(c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1
InChIInChI=1S/C29H30F4N4O4/c30-23-3-1-2-21(16-23)24(20-4-6-22(7-5-20)29(31,32)33)17-27(38)36-10-8-35(9-11-36)18-26-34-25(19-41-26)28(39)37-12-14-40-15-13-37/h1-7,16,19,24H,8-15,17-18H2
InChIKeyDRXYZFWAAVIUQZ-UHFFFAOYSA-N
XLogP4.17
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 53325715) is 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CC(c1ccc(C(F)(F)F)cc1)c1cccc(F)c1)N1CCN(Cc2nc(C(=O)N3CCOCC3)co2)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DRXYZFWAAVIUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O4/c30-23-3-1-2-21(16-23)24(20-4-6-22(7-5-20)29(31,32)33)17-27(38)36-10-8-35(9-11-36)18-26-34-25(19-41-26)28(39)37-12-14-40-15-13-37/h1-7,16,19,24H,8-15,17-18H2.
What are the key properties of 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 574.58 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 53325715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).