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

C29H30F3N3O3 — CID 90711872

IUPAC3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCc1ccc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C29H30F3N3O3/c1-20-8-11-22(18-33-20)26(36)7-4-14-28(15-16-38-19-28)27(37)34-17-21-9-12-23(13-10-21)35-25-6-3-2-5-24(25)29(30,31)32/h2-3,5-6,8-13,18,35H,4,7,14-17,19H2,1H3,(H,34,37)
InChIKeyPUXQYGKNEJVYOF-UHFFFAOYSA-N
MW525.57 g/mol
LogP6.23
Rot. Bonds10

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

3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 90711872) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID90711872
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESCc1ccc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C29H30F3N3O3/c1-20-8-11-22(18-33-20)26(36)7-4-14-28(15-16-38-19-28)27(37)34-17-21-9-12-23(13-10-21)35-25-6-3-2-5-24(25)29(30,31)32/h2-3,5-6,8-13,18,35H,4,7,14-17,19H2,1H3,(H,34,37)
InChIKeyPUXQYGKNEJVYOF-UHFFFAOYSA-N
XLogP6.23
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 90711872) is 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is Cc1ccc(C(=O)CCCC2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1.
What is the InChIKey of 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is PUXQYGKNEJVYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-20-8-11-22(18-33-20)26(36)7-4-14-28(15-16-38-19-28)27(37)34-17-21-9-12-23(13-10-21)35-25-6-3-2-5-24(25)29(30,31)32/h2-3,5-6,8-13,18,35H,4,7,14-17,19H2,1H3,(H,34,37).
What are the key properties of 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyl-3-pyridinyl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 90711872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).