(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

C25H23F3N2O4 — CID 158445349

IUPAC(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(C[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccoc1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)20-3-1-2-4-21(20)30-19-7-5-17(6-8-19)14-29-23(32)24(10-12-34-16-24)13-22(31)18-9-11-33-15-18/h1-9,11,15,30H,10,12-14,16H2,(H,29,32)/t24-/m0/s1
InChIKeyHDIACFFOUWNFTL-DEOSSOPVSA-N
MW472.46 g/mol
LogP5.34
Rot. Bonds8

About (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide

(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (PubChem CID 158445349) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
PubChem CID158445349
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
SMILESO=C(C[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccoc1
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)20-3-1-2-4-21(20)30-19-7-5-17(6-8-19)14-29-23(32)24(10-12-34-16-24)13-22(31)18-9-11-33-15-18/h1-9,11,15,30H,10,12-14,16H2,(H,29,32)/t24-/m0/s1
InChIKeyHDIACFFOUWNFTL-DEOSSOPVSA-N
XLogP5.34
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 66617106
3-[4-(2-methylpyrimidin-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91114682
3-[4-(1,3-oxazol-5-yl)-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91586829
3-[4-oxo-4-(6-oxo-1H-pyridin-3-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 90880083
3-[4-[2-(methylamino)pyrimidin-5-yl]-4-oxobutyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91538661
3-[4-oxo-4-(2-oxo-1H-pyrimidin-5-yl)butyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 91428577
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 159702603
3-amino-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxetane-3-carboxamide
CID 59496251
(3S)-N-[[4-[4-methyl-2-(trifluoromethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-6-yl)ethyl]oxolane-3-carboxamide
CID 147539459
N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridazine-4-carboxamide
CID 59496472
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-(2-oxo-3-pyridin-3-ylpropyl)oxolane-3-carboxamide
CID 159915347
(3S)-N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-3-[2-oxo-2-(3-oxocyclohexyl)ethyl]oxolane-3-carboxamide
CID 147692093

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide (CID 158445349) is (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is O=C(C[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CCOC1)c1ccoc1.
What is the InChIKey of (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
The InChIKey is HDIACFFOUWNFTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)20-3-1-2-4-21(20)30-19-7-5-17(6-8-19)14-29-23(32)24(10-12-34-16-24)13-22(31)18-9-11-33-15-18/h1-9,11,15,30H,10,12-14,16H2,(H,29,32)/t24-/m0/s1.
What are the key properties of (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide?
(3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide has a molecular weight of 472.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(furan-3-yl)-2-oxoethyl]-N-[[4-[2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 158445349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).