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

C28H28F3N3O3 — CID 91443921

IUPAC3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccncc1
InChIInChI=1S/C28H28F3N3O3/c29-28(30,31)23-4-1-2-5-24(23)34-22-9-7-20(8-10-22)18-33-26(36)27(14-17-37-19-27)13-3-6-25(35)21-11-15-32-16-12-21/h1-2,4-5,7-12,15-16,34H,3,6,13-14,17-19H2,(H,33,36)
InChIKeyHLICGNLCJDPQGD-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.92
Rot. Bonds10

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

3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91443921) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91443921
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccncc1
InChIInChI=1S/C28H28F3N3O3/c29-28(30,31)23-4-1-2-5-24(23)34-22-9-7-20(8-10-22)18-33-26(36)27(14-17-37-19-27)13-3-6-25(35)21-11-15-32-16-12-21/h1-2,4-5,7-12,15-16,34H,3,6,13-14,17-19H2,(H,33,36)
InChIKeyHLICGNLCJDPQGD-UHFFFAOYSA-N
XLogP5.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91443921) is 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccncc1.
What is the InChIKey of 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is HLICGNLCJDPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c29-28(30,31)23-4-1-2-5-24(23)34-22-9-7-20(8-10-22)18-33-26(36)27(14-17-37-19-27)13-3-6-25(35)21-11-15-32-16-12-21/h1-2,4-5,7-12,15-16,34H,3,6,13-14,17-19H2,(H,33,36).
What are the key properties of 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-4-pyridin-4-ylbutyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91443921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).