3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride

C15H25Cl2F3N4O — CID 154899068

IUPAC3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride
SMILESCC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C15H23F3N4O.2ClH/c1-10(2)12-7-22(6-11-5-19-9-21(11)3)8-13(12)20-14(23)4-15(16,17)18;;/h5,9-10,12-13H,4,6-8H2,1-3H3,(H,20,23);2*1H/t12-,13+;;/m1../s1
InChIKeyNRAJIPPQWYWNOT-VAALMUBNSA-N
MW405.29 g/mol
LogP2.79
Rot. Bonds5

About 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride

3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride (PubChem CID 154899068) has the molecular formula C15H25Cl2F3N4O and a molecular weight of 405.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride
PubChem CID154899068
Molecular FormulaC15H25Cl2F3N4O
Molecular Weight405.29 g/mol
Exact Mass404.14
IUPAC Name3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride
SMILESCC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C15H23F3N4O.2ClH/c1-10(2)12-7-22(6-11-5-19-9-21(11)3)8-13(12)20-14(23)4-15(16,17)18;;/h5,9-10,12-13H,4,6-8H2,1-3H3,(H,20,23);2*1H/t12-,13+;;/m1../s1
InChIKeyNRAJIPPQWYWNOT-VAALMUBNSA-N
XLogP2.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride?
The IUPAC name of 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride (CID 154899068) is 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride?
The canonical SMILES for 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride is CC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)CC(F)(F)F.Cl.Cl.
What is the InChIKey of 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride?
The InChIKey is NRAJIPPQWYWNOT-VAALMUBNSA-N. The full InChI is InChI=1S/C15H23F3N4O.2ClH/c1-10(2)12-7-22(6-11-5-19-9-21(11)3)8-13(12)20-14(23)4-15(16,17)18;;/h5,9-10,12-13H,4,6-8H2,1-3H3,(H,20,23);2*1H/t12-,13+;;/m1../s1.
What are the key properties of 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride?
3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride has a molecular weight of 405.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]propanamide;dihydrochloride is sourced from PubChem (CID 154899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).