3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C28H28F3N3O4 — CID 90880083

IUPAC3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(=O)[nH]c1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)22-4-1-2-5-23(22)34-21-10-7-19(8-11-21)16-33-26(37)27(14-15-38-18-27)13-3-6-24(35)20-9-12-25(36)32-17-20/h1-2,4-5,7-12,17,34H,3,6,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyICQCUKHEZRISMZ-UHFFFAOYSA-N
MW527.54 g/mol
LogP5.21
Rot. Bonds10

About 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 90880083) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID90880083
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(=O)[nH]c1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)22-4-1-2-5-23(22)34-21-10-7-19(8-11-21)16-33-26(37)27(14-15-38-18-27)13-3-6-24(35)20-9-12-25(36)32-17-20/h1-2,4-5,7-12,17,34H,3,6,13-16,18H2,(H,32,36)(H,33,37)
InChIKeyICQCUKHEZRISMZ-UHFFFAOYSA-N
XLogP5.21
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91428577
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91538661
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 158445349
(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridine-2-carboxamide
CID 91522612
6-oxo-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyridazine-4-carboxamide
CID 90966946
(2-oxo-1H-pyrimidin-5-yl) N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 66617123
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 90880083) is 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(CCCC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is ICQCUKHEZRISMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c29-28(30,31)22-4-1-2-5-23(22)34-21-10-7-19(8-11-21)16-33-26(37)27(14-15-38-18-27)13-3-6-24(35)20-9-12-25(36)32-17-20/h1-2,4-5,7-12,17,34H,3,6,13-16,18H2,(H,32,36)(H,33,37).
What are the key properties of 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 90880083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).