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

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

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Related Compounds

1-[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 25382997
1-Isobutyl-4-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)piperidine
CID 45180678
2,2-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 57658017
1-[4-(1,1-Difluoroethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 59553926
1-(3,3-difluoropyrrolidin-1-yl)-3-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 66580672
1-(3,3-difluoropyrrolidin-1-yl)-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 68267614
1-(3,3-Difluoropyrrolidin-1-yl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 77147813
1-(8-Ethyl-2,8-diazaspiro[4.5]decan-2-yl)-2,2,2-trifluoroethanone
CID 91172286
2,2,2-Trifluoro-1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 91583203
2,2-Dimethyl-1-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 118217482
1-(3,3-difluoropyrrolidin-1-yl)-3-[(3S)-3-ethylpiperidin-1-yl]propan-1-one
CID 122545811
1-(4,4-Dimethylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 123756165

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).