cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one

C20H29FN2O — CID 59691739

IUPACcis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one
SMILESCN[C@@H]1CCC(=O)C[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN2O/c1-22-20-9-8-19(24)12-17(20)14-23-10-2-3-16(13-23)11-15-4-6-18(21)7-5-15/h4-7,16-17,20,22H,2-3,8-14H2,1H3/t16-,17-,20+/m0/s1
InChIKeyWOFZHPQZFSINFM-ABSDTBQOSA-N
MW332.46 g/mol
LogP3.04
Rot. Bonds5

About cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one

cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one (PubChem CID 59691739) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one
PubChem CID59691739
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Namecis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one
SMILESCN[C@@H]1CCC(=O)C[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H29FN2O/c1-22-20-9-8-19(24)12-17(20)14-23-10-2-3-16(13-23)11-15-4-6-18(21)7-5-15/h4-7,16-17,20,22H,2-3,8-14H2,1H3/t16-,17-,20+/m0/s1
InChIKeyWOFZHPQZFSINFM-ABSDTBQOSA-N
XLogP3.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one with MolForge

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Related Compounds

3-Methyl-2,6-diphenylpiperidin-4-one
CID 568924
Buronil
CID 15386
3,5-Diethyl-2,6-diphenylpiperidin-4-one
CID 2729797
3-Heptanone, 4,4-diphenyl-6-piperidino-, hydrochloride
CID 53348
3-Ethyl-2,6-diphenylpiperidin-4-one
CID 2841186
2,6-Bis(2-fluorophenyl)-3,5-dimethylpiperidin-4-one
CID 3577930
(R)-3-Amino-4-(2-fluoro-phenyl)-1-((R)-2-isopropyl-piperazin-1-yl)-butan-1-one
CID 9836210
N-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-2,2-bis-(4-fluoro-phenyl)-acetamide
CID 10092397
4-(2-Fluorophenyl)-1-(4-propan-2-ylcyclohexyl)piperidine-4-carboxamide
CID 24800188
cis-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidine-3-carboxamide
CID 53317580
3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxamide
CID 53322826
trans-(R)-1-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)piperidine-3-carboxamide
CID 53322952

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one (CID 59691739) is cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one is CN[C@@H]1CCC(=O)C[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one?
The InChIKey is WOFZHPQZFSINFM-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-22-20-9-8-19(24)12-17(20)14-23-10-2-3-16(13-23)11-15-4-6-18(21)7-5-15/h4-7,16-17,20,22H,2-3,8-14H2,1H3/t16-,17-,20+/m0/s1.
What are the key properties of cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one?
cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one has a molecular weight of 332.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 59691739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).