3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride

C19H30Cl2FN3O — CID 154899537

IUPAC3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride
SMILESCN(C)[C@H]1CN(CCC(=O)NCc2ccc(F)cc2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C19H28FN3O.2ClH/c1-22(2)18-13-23(12-17(18)15-5-6-15)10-9-19(24)21-11-14-3-7-16(20)8-4-14;;/h3-4,7-8,15,17-18H,5-6,9-13H2,1-2H3,(H,21,24);2*1H/t17-,18+;;/m1../s1
InChIKeyBAKQUGAOVYWYQC-WCRQIBMVSA-N
MW406.37 g/mol
LogP2.95
Rot. Bonds7

About 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride

3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride (PubChem CID 154899537) has the molecular formula C19H30Cl2FN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride
PubChem CID154899537
Molecular FormulaC19H30Cl2FN3O
Molecular Weight406.37 g/mol
Exact Mass405.17
IUPAC Name3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride
SMILESCN(C)[C@H]1CN(CCC(=O)NCc2ccc(F)cc2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C19H28FN3O.2ClH/c1-22(2)18-13-23(12-17(18)15-5-6-15)10-9-19(24)21-11-14-3-7-16(20)8-4-14;;/h3-4,7-8,15,17-18H,5-6,9-13H2,1-2H3,(H,21,24);2*1H/t17-,18+;;/m1../s1
InChIKeyBAKQUGAOVYWYQC-WCRQIBMVSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride?
The IUPAC name of 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride (CID 154899537) is 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride is CN(C)[C@H]1CN(CCC(=O)NCc2ccc(F)cc2)C[C@@H]1C1CC1.Cl.Cl.
What is the InChIKey of 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride?
The InChIKey is BAKQUGAOVYWYQC-WCRQIBMVSA-N. The full InChI is InChI=1S/C19H28FN3O.2ClH/c1-22(2)18-13-23(12-17(18)15-5-6-15)10-9-19(24)21-11-14-3-7-16(20)8-4-14;;/h3-4,7-8,15,17-18H,5-6,9-13H2,1-2H3,(H,21,24);2*1H/t17-,18+;;/m1../s1.
What are the key properties of 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride?
3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride has a molecular weight of 406.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 154899537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).