3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H27F4N3O3 — CID 90882590

IUPAC3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(F)nc1
InChIInChI=1S/C28H27F4N3O3/c29-25-12-9-20(17-33-25)24(36)6-3-13-27(14-15-38-18-27)26(37)34-16-19-7-10-21(11-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-12,17,35H,3,6,13-16,18H2,(H,34,37)
InChIKeyCDDDCAYNLXSORT-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.06
Rot. Bonds10

About 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 90882590) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID90882590
Molecular FormulaC28H27F4N3O3
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC Name3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(F)nc1
InChIInChI=1S/C28H27F4N3O3/c29-25-12-9-20(17-33-25)24(36)6-3-13-27(14-15-38-18-27)26(37)34-16-19-7-10-21(11-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-12,17,35H,3,6,13-16,18H2,(H,34,37)
InChIKeyCDDDCAYNLXSORT-UHFFFAOYSA-N
XLogP6.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 90882590) is 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(F)nc1.
What is the InChIKey of 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is CDDDCAYNLXSORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c29-25-12-9-20(17-33-25)24(36)6-3-13-27(14-15-38-18-27)26(37)34-16-19-7-10-21(11-8-19)35-23-5-2-1-4-22(23)28(30,31)32/h1-2,4-5,7-12,17,35H,3,6,13-16,18H2,(H,34,37).
What are the key properties of 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 90882590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).