cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone

C22H30F2N2O — CID 42307382

IUPACcyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC[C@@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H30F2N2O/c23-20-7-3-6-19(21(20)24)14-25-11-8-16(9-12-25)18-10-13-26(15-18)22(27)17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2/t18-/m1/s1
InChIKeyXAQLFZWHTMIDFR-GOSISDBHSA-N
MW376.49 g/mol
LogP4.22
Rot. Bonds4

About cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone

cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone (PubChem CID 42307382) has the molecular formula C22H30F2N2O and a molecular weight of 376.49 g/mol. Its IUPAC name is cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
PubChem CID42307382
Molecular FormulaC22H30F2N2O
Molecular Weight376.49 g/mol
Exact Mass376.23
IUPAC Namecyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CC[C@@H](C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H30F2N2O/c23-20-7-3-6-19(21(20)24)14-25-11-8-16(9-12-25)18-10-13-26(15-18)22(27)17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2/t18-/m1/s1
InChIKeyXAQLFZWHTMIDFR-GOSISDBHSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 42304355
(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 25376872
3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-prop-2-enylpyrrolidine-1-carboxamide
CID 45202534
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 45180036
N-[2-[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 42214232
[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 25376236
methyl 5-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-5-oxopentanoate
CID 25490723
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574
1-[(2,3-difluorophenyl)methyl]-4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]piperidine
CID 42392649
[(3R)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 42341549
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
1-[4-[(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921242

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone (CID 42307382) is cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1CC[C@@H](C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XAQLFZWHTMIDFR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30F2N2O/c23-20-7-3-6-19(21(20)24)14-25-11-8-16(9-12-25)18-10-13-26(15-18)22(27)17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2/t18-/m1/s1.
What are the key properties of cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone?
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone has a molecular weight of 376.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42307382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).