3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C29H30F3N3O3 — CID 91344422

IUPAC3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)Cc1ccccn1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)25-8-1-2-9-26(25)35-22-12-10-21(11-13-22)19-34-27(37)28(15-17-38-20-28)14-5-7-24(36)18-23-6-3-4-16-33-23/h1-4,6,8-13,16,35H,5,7,14-15,17-20H2,(H,34,37)
InChIKeyGLYPMCMURURTKC-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.85
Rot. Bonds11

About 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 91344422) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID91344422
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)Cc1ccccn1
InChIInChI=1S/C29H30F3N3O3/c30-29(31,32)25-8-1-2-9-26(25)35-22-12-10-21(11-13-22)19-34-27(37)28(15-17-38-20-28)14-5-7-24(36)18-23-6-3-4-16-33-23/h1-4,6,8-13,16,35H,5,7,14-15,17-20H2,(H,34,37)
InChIKeyGLYPMCMURURTKC-UHFFFAOYSA-N
XLogP5.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 91344422) is 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)Cc1ccccn1.
What is the InChIKey of 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is GLYPMCMURURTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c30-29(31,32)25-8-1-2-9-26(25)35-22-12-10-21(11-13-22)19-34-27(37)28(15-17-38-20-28)14-5-7-24(36)18-23-6-3-4-16-33-23/h1-4,6,8-13,16,35H,5,7,14-15,17-20H2,(H,34,37).
What are the key properties of 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5-pyridin-2-ylpentyl)-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 91344422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).