3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C27H27F3N4O3 — CID 90884039

IUPAC3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnccn1
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-19(8-10-20)16-33-25(36)26(12-15-37-18-26)11-3-6-24(35)23-17-31-13-14-32-23/h1-2,4-5,7-10,13-14,17,34H,3,6,11-12,15-16,18H2,(H,33,36)
InChIKeyVPFLRWMVNLOVEU-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.32
Rot. Bonds10

About 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 90884039) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID90884039
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnccn1
InChIInChI=1S/C27H27F3N4O3/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-19(8-10-20)16-33-25(36)26(12-15-37-18-26)11-3-6-24(35)23-17-31-13-14-32-23/h1-2,4-5,7-10,13-14,17,34H,3,6,11-12,15-16,18H2,(H,33,36)
InChIKeyVPFLRWMVNLOVEU-UHFFFAOYSA-N
XLogP5.32
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 90884039) is 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1cnccn1.
What is the InChIKey of 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is VPFLRWMVNLOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c28-27(29,30)21-4-1-2-5-22(21)34-20-9-7-19(8-10-20)16-33-25(36)26(12-15-37-18-26)11-3-6-24(35)23-17-31-13-14-32-23/h1-2,4-5,7-10,13-14,17,34H,3,6,11-12,15-16,18H2,(H,33,36).
What are the key properties of 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-4-pyrazin-2-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 90884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).