3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide

C15H19F3N2O3 — CID 100717220

IUPAC3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide
SMILESCOc1cc(CN2CC[C@@H](NC(=O)CC(F)(F)F)C2)ccc1O
InChIInChI=1S/C15H19F3N2O3/c1-23-13-6-10(2-3-12(13)21)8-20-5-4-11(9-20)19-14(22)7-15(16,17)18/h2-3,6,11,21H,4-5,7-9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyKNMIOLPYXFXVQJ-LLVKDONJSA-N
MW332.32 g/mol
LogP2.04
Rot. Bonds5

About 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide

3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide (PubChem CID 100717220) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide
PubChem CID100717220
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide
SMILESCOc1cc(CN2CC[C@@H](NC(=O)CC(F)(F)F)C2)ccc1O
InChIInChI=1S/C15H19F3N2O3/c1-23-13-6-10(2-3-12(13)21)8-20-5-4-11(9-20)19-14(22)7-15(16,17)18/h2-3,6,11,21H,4-5,7-9H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyKNMIOLPYXFXVQJ-LLVKDONJSA-N
XLogP2.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 100638288
N-[4-(2-cyclopropylethyl)cyclohexyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 12004095
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
2-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959801
N-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetamide
CID 43329464
N-[(3R)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 95249651
N-[1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 56785606
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
2-methoxy-4-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]methyl]phenol
CID 100717167
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide (CID 100717220) is 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide is COc1cc(CN2CC[C@@H](NC(=O)CC(F)(F)F)C2)ccc1O.
What is the InChIKey of 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide?
The InChIKey is KNMIOLPYXFXVQJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-23-13-6-10(2-3-12(13)21)8-20-5-4-11(9-20)19-14(22)7-15(16,17)18/h2-3,6,11,21H,4-5,7-9H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide?
3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide has a molecular weight of 332.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 100717220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).