1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone

C22H31FN2O2 — CID 172881402

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone
SMILESCOc1ccc(CN2CCC(CC(=O)N3CC4CCCC4C3)CC2)cc1F
InChIInChI=1S/C22H31FN2O2/c1-27-21-6-5-17(11-20(21)23)13-24-9-7-16(8-10-24)12-22(26)25-14-18-3-2-4-19(18)15-25/h5-6,11,16,18-19H,2-4,7-10,12-15H2,1H3
InChIKeyRTPWTJMKCYWCAP-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.69
Rot. Bonds5

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 172881402) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone
PubChem CID172881402
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone
SMILESCOc1ccc(CN2CCC(CC(=O)N3CC4CCCC4C3)CC2)cc1F
InChIInChI=1S/C22H31FN2O2/c1-27-21-6-5-17(11-20(21)23)13-24-9-7-16(8-10-24)12-22(26)25-14-18-3-2-4-19(18)15-25/h5-6,11,16,18-19H,2-4,7-10,12-15H2,1H3
InChIKeyRTPWTJMKCYWCAP-UHFFFAOYSA-N
XLogP3.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 119178808
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
cis-(1R,2S)-2-amino-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 124687769
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone (CID 172881402) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone is COc1ccc(CN2CCC(CC(=O)N3CC4CCCC4C3)CC2)cc1F.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone?
The InChIKey is RTPWTJMKCYWCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-27-21-6-5-17(11-20(21)23)13-24-9-7-16(8-10-24)12-22(26)25-14-18-3-2-4-19(18)15-25/h5-6,11,16,18-19H,2-4,7-10,12-15H2,1H3.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 374.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 172881402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).