4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide

C15H18F3NO3 — CID 97153393

IUPAC4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide
SMILESCOc1ccc2c(c1)OC[C@H](CNC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C15H18F3NO3/c1-21-12-3-2-11-6-10(9-22-13(11)7-12)8-19-14(20)4-5-15(16,17)18/h2-3,7,10H,4-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyYDBDSJJOZDXKNI-JTQLQIEISA-N
MW317.31 g/mol
LogP2.70
Rot. Bonds5

About 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide

4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide (PubChem CID 97153393) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide
PubChem CID97153393
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide
SMILESCOc1ccc2c(c1)OC[C@H](CNC(=O)CCC(F)(F)F)C2
InChIInChI=1S/C15H18F3NO3/c1-21-12-3-2-11-6-10(9-22-13(11)7-12)8-19-14(20)4-5-15(16,17)18/h2-3,7,10H,4-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyYDBDSJJOZDXKNI-JTQLQIEISA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]propanamide
CID 97147039
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-N',N'-dimethylbutanediamide
CID 97279612
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-pyridin-4-ylpropanamide
CID 97275705
2-amino-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpropanamide
CID 72923552
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 72907497
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-thiophen-2-ylbutanamide
CID 97436579
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 97282710
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 97268936
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-4-carboxamide
CID 97142134
2-(5-acetylthiophen-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide
CID 72879978
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275919
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275918

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide (CID 97153393) is 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide is COc1ccc2c(c1)OC[C@H](CNC(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide?
The InChIKey is YDBDSJJOZDXKNI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-21-12-3-2-11-6-10(9-22-13(11)7-12)8-19-14(20)4-5-15(16,17)18/h2-3,7,10H,4-6,8-9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide has a molecular weight of 317.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]butanamide is sourced from PubChem (CID 97153393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).