5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine

C30H35F3N4O2 — CID 139417968

IUPAC5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine
SMILESCN1CCN(CCCOc2ccc(C#Cc3ccc(Nc4cc(C(C)(C)C)on4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H35F3N4O2/c1-29(2,3)27-21-28(35-39-27)34-24-11-8-22(9-12-24)6-7-23-10-13-26(25(20-23)30(31,32)33)38-19-5-14-37-17-15-36(4)16-18-37/h8-13,20-21H,5,14-19H2,1-4H3,(H,34,35)
InChIKeyOXYTXEOQLSQDKR-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.15
Rot. Bonds7

About 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine

5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine (PubChem CID 139417968) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine
PubChem CID139417968
Molecular FormulaC30H35F3N4O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC Name5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine
SMILESCN1CCN(CCCOc2ccc(C#Cc3ccc(Nc4cc(C(C)(C)C)on4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H35F3N4O2/c1-29(2,3)27-21-28(35-39-27)34-24-11-8-22(9-12-24)6-7-23-10-13-26(25(20-23)30(31,32)33)38-19-5-14-37-17-15-36(4)16-18-37/h8-13,20-21H,5,14-19H2,1-4H3,(H,34,35)
InChIKeyOXYTXEOQLSQDKR-UHFFFAOYSA-N
XLogP6.15
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine (CID 139417968) is 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine is CN1CCN(CCCOc2ccc(C#Cc3ccc(Nc4cc(C(C)(C)C)on4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine?
The InChIKey is OXYTXEOQLSQDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c1-29(2,3)27-21-28(35-39-27)34-24-11-8-22(9-12-24)6-7-23-10-13-26(25(20-23)30(31,32)33)38-19-5-14-37-17-15-36(4)16-18-37/h8-13,20-21H,5,14-19H2,1-4H3,(H,34,35).
What are the key properties of 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine?
5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine has a molecular weight of 540.63 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[4-[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 139417968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).