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

C29H33FN4O5 — CID 53321732

IUPAC3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H33FN4O5/c1-37-24-7-5-21(6-8-24)25(22-3-2-4-23(30)17-22)18-28(35)33-11-9-32(10-12-33)19-27-31-26(20-39-27)29(36)34-13-15-38-16-14-34/h2-8,17,20,25H,9-16,18-19H2,1H3
InChIKeySWJXMBXJXKTOLC-UHFFFAOYSA-N
MW536.60 g/mol
LogP3.16
Rot. Bonds8

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

3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 53321732) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID53321732
Molecular FormulaC29H33FN4O5
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H33FN4O5/c1-37-24-7-5-21(6-8-24)25(22-3-2-4-23(30)17-22)18-28(35)33-11-9-32(10-12-33)19-27-31-26(20-39-27)29(36)34-13-15-38-16-14-34/h2-8,17,20,25H,9-16,18-19H2,1H3
InChIKeySWJXMBXJXKTOLC-UHFFFAOYSA-N
XLogP3.16
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one (CID 53321732) is 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one is COc1ccc(C(CC(=O)N2CCN(Cc3nc(C(=O)N4CCOCC4)co3)CC2)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is SWJXMBXJXKTOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-37-24-7-5-21(6-8-24)25(22-3-2-4-23(30)17-22)18-28(35)33-11-9-32(10-12-33)19-27-31-26(20-39-27)29(36)34-13-15-38-16-14-34/h2-8,17,20,25H,9-16,18-19H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one?
3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 536.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-(4-methoxyphenyl)-1-[4-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53321732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).