[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone

C19H26F2N2O — CID 70897365

IUPAC[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1C(=O)N1CCCCC1
InChIInChI=1S/C19H26F2N2O/c1-14-5-8-16(9-6-15-7-10-17(20)18(21)13-15)23(14)19(24)22-11-3-2-4-12-22/h7,10,13-14,16H,2-6,8-9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyPUMYZORENNKONT-GDBMZVCRSA-N
MW336.43 g/mol
LogP4.36
Rot. Bonds3

About [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone

[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 70897365) has the molecular formula C19H26F2N2O and a molecular weight of 336.43 g/mol. Its IUPAC name is [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
PubChem CID70897365
Molecular FormulaC19H26F2N2O
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
SMILESC[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1C(=O)N1CCCCC1
InChIInChI=1S/C19H26F2N2O/c1-14-5-8-16(9-6-15-7-10-17(20)18(21)13-15)23(14)19(24)22-11-3-2-4-12-22/h7,10,13-14,16H,2-6,8-9,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyPUMYZORENNKONT-GDBMZVCRSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(2S,5R)-2-[2-[4-(methoxymethyl)phenyl]ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone
CID 70897416
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 95545441
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 45230163
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
2-[2-(3,4-difluorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83936253
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone (CID 70897365) is [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone is C[C@@H]1CC[C@H](CCc2ccc(F)c(F)c2)N1C(=O)N1CCCCC1.
What is the InChIKey of [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is PUMYZORENNKONT-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26F2N2O/c1-14-5-8-16(9-6-15-7-10-17(20)18(21)13-15)23(14)19(24)22-11-3-2-4-12-22/h7,10,13-14,16H,2-6,8-9,11-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone?
[(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 336.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 70897365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).