N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

C21H21F3N2O4S — CID 55782372

IUPACN-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)s1
InChIInChI=1S/C21H21F3N2O4S/c1-12-4-8-18(31-12)16(27)7-9-19(28)26-15-6-5-13(11-14(15)21(22,23)24)25-20(29)17-3-2-10-30-17/h4-6,8,11,17H,2-3,7,9-10H2,1H3,(H,25,29)(H,26,28)
InChIKeyFSOTUYUHFSVHLR-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.79
Rot. Bonds7

About N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide

N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (PubChem CID 55782372) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
PubChem CID55782372
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)s1
InChIInChI=1S/C21H21F3N2O4S/c1-12-4-8-18(31-12)16(27)7-9-19(28)26-15-6-5-13(11-14(15)21(22,23)24)25-20(29)17-3-2-10-30-17/h4-6,8,11,17H,2-3,7,9-10H2,1H3,(H,25,29)(H,26,28)
InChIKeyFSOTUYUHFSVHLR-UHFFFAOYSA-N
XLogP4.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782047
N-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886392
N-[4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782086
N-[4-(3,3-diphenylpropanoylamino)-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781955
4-(5-methylthiophen-2-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-4-oxobutanamide
CID 55795204
N-[4-[[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782396
(2R)-N-[4-[(2-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 99782579
N-[4-[(2-fluoro-5-methylphenyl)methylamino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 166247509
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
6-(dimethylamino)-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87001389
ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 55782300
N-[4-[[3-(cyanomethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886992

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide (CID 55782372) is N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(NC(=O)C3CCCO3)cc2C(F)(F)F)s1.
What is the InChIKey of N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
The InChIKey is FSOTUYUHFSVHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-12-4-8-18(31-12)16(27)7-9-19(28)26-15-6-5-13(11-14(15)21(22,23)24)25-20(29)17-3-2-10-30-17/h4-6,8,11,17H,2-3,7,9-10H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide?
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 55782372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).