N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

C27H33F3N4O — CID 46911114

IUPACN-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
SMILESCCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C27H33F3N4O/c1-2-8-25-32-26(21-9-4-3-5-10-21)24(35-25)20-31-13-7-14-33-15-17-34(18-16-33)23-12-6-11-22(19-23)27(28,29)30/h3-6,9-12,19,31H,2,7-8,13-18,20H2,1H3
InChIKeyURXQLFJLHJOMLX-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.61
Rot. Bonds10

About N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (PubChem CID 46911114) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
PubChem CID46911114
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC NameN-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
SMILESCCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C27H33F3N4O/c1-2-8-25-32-26(21-9-4-3-5-10-21)24(35-25)20-31-13-7-14-33-15-17-34(18-16-33)23-12-6-11-22(19-23)27(28,29)30/h3-6,9-12,19,31H,2,7-8,13-18,20H2,1H3
InChIKeyURXQLFJLHJOMLX-UHFFFAOYSA-N
XLogP5.61
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (CID 46911114) is N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
The InChIKey is URXQLFJLHJOMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-2-8-25-32-26(21-9-4-3-5-10-21)24(35-25)20-31-13-7-14-33-15-17-34(18-16-33)23-12-6-11-22(19-23)27(28,29)30/h3-6,9-12,19,31H,2,7-8,13-18,20H2,1H3.
What are the key properties of N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?
N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine has a molecular weight of 486.58 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-2-propyl-1,3-oxazol-5-yl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 46911114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).