1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one

C21H32FN3O — CID 70739051

IUPAC1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one
SMILESCN1CCC(N(C)CCC(=O)N2CCC(Cc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H32FN3O/c1-23-11-9-20(16-23)24(2)12-10-21(26)25-13-7-18(8-14-25)15-17-3-5-19(22)6-4-17/h3-6,18,20H,7-16H2,1-2H3
InChIKeyQVMBQHMBJJYEGG-UHFFFAOYSA-N
MW361.50 g/mol
LogP2.63
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one (PubChem CID 70739051) has the molecular formula C21H32FN3O and a molecular weight of 361.50 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one
PubChem CID70739051
Molecular FormulaC21H32FN3O
Molecular Weight361.50 g/mol
Exact Mass361.25
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one
SMILESCN1CCC(N(C)CCC(=O)N2CCC(Cc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H32FN3O/c1-23-11-9-20(16-23)24(2)12-10-21(26)25-13-7-18(8-14-25)15-17-3-5-19(22)6-4-17/h3-6,18,20H,7-16H2,1-2H3
InChIKeyQVMBQHMBJJYEGG-UHFFFAOYSA-N
XLogP2.63
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one (CID 70739051) is 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one is CN1CCC(N(C)CCC(=O)N2CCC(Cc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one?
The InChIKey is QVMBQHMBJJYEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-23-11-9-20(16-23)24(2)12-10-21(26)25-13-7-18(8-14-25)15-17-3-5-19(22)6-4-17/h3-6,18,20H,7-16H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one?
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one has a molecular weight of 361.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propan-1-one is sourced from PubChem (CID 70739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).