1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C22H41F2N3O — CID 176559055

IUPAC1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](CN2CCC(CC)(C(F)(F)CN(C)CC(C)C)CC2)C1
InChIInChI=1S/C22H41F2N3O/c1-6-20(28)27-11-8-19(16-27)15-26-12-9-21(7-2,10-13-26)22(23,24)17-25(5)14-18(3)4/h18-19H,6-17H2,1-5H3/t19-/m0/s1
InChIKeyHLRMHBRLIONULD-IBGZPJMESA-N
MW401.59 g/mol
LogP3.96
Rot. Bonds9

About 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 176559055) has the molecular formula C22H41F2N3O and a molecular weight of 401.59 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID176559055
Molecular FormulaC22H41F2N3O
Molecular Weight401.59 g/mol
Exact Mass401.32
IUPAC Name1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](CN2CCC(CC)(C(F)(F)CN(C)CC(C)C)CC2)C1
InChIInChI=1S/C22H41F2N3O/c1-6-20(28)27-11-8-19(16-27)15-26-12-9-21(7-2,10-13-26)22(23,24)17-25(5)14-18(3)4/h18-19H,6-17H2,1-5H3/t19-/m0/s1
InChIKeyHLRMHBRLIONULD-IBGZPJMESA-N
XLogP3.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 176559055) is 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](CN2CCC(CC)(C(F)(F)CN(C)CC(C)C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is HLRMHBRLIONULD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H41F2N3O/c1-6-20(28)27-11-8-19(16-27)15-26-12-9-21(7-2,10-13-26)22(23,24)17-25(5)14-18(3)4/h18-19H,6-17H2,1-5H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 401.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[1,1-difluoro-2-[methyl(2-methylpropyl)amino]ethyl]-4-ethylpiperidin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 176559055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).