N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide

C17H21F3N2O3 — CID 70706732

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)CCC(F)(F)F)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(23)21-15-10-22(16(24)7-8-17(18,19)20)9-14(15)12-3-5-13(25-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyQUTMIOOQODILIX-LSDHHAIUSA-N
MW358.36 g/mol
LogP2.47
Rot. Bonds5

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide (PubChem CID 70706732) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
PubChem CID70706732
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)CCC(F)(F)F)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(23)21-15-10-22(16(24)7-8-17(18,19)20)9-14(15)12-3-5-13(25-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyQUTMIOOQODILIX-LSDHHAIUSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-pyridin-4-ylacetyl)pyrrolidin-3-yl]acetamide
CID 72839406
N-[4-(4-methoxyphenyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 78087482
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]acetamide
CID 72876110
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]pyrrolidin-3-yl]acetamide
CID 72897658
N-[4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 78082924
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetamide
CID 72872272
N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70748948
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
N-[(3S,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 72874463

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide (CID 70706732) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(C(=O)CCC(F)(F)F)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide?
The InChIKey is QUTMIOOQODILIX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11(23)21-15-10-22(16(24)7-8-17(18,19)20)9-14(15)12-3-5-13(25-2)6-4-12/h3-6,14-15H,7-10H2,1-2H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 358.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).