N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide

C22H34FN3O — CID 59691729

IUPACN-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H](N)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H34FN3O/c1-16(27)25(2)21-9-10-22(24)19(13-21)15-26-11-3-4-18(14-26)12-17-5-7-20(23)8-6-17/h5-8,18-19,21-22H,3-4,9-15,24H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyHTMZVFGVNGYLPR-SEIRJHJZSA-N
MW375.53 g/mol
LogP3.05
Rot. Bonds5

About N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide

N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide (PubChem CID 59691729) has the molecular formula C22H34FN3O and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide
PubChem CID59691729
Molecular FormulaC22H34FN3O
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC NameN-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H](N)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C22H34FN3O/c1-16(27)25(2)21-9-10-22(24)19(13-21)15-26-11-3-4-18(14-26)12-17-5-7-20(23)8-6-17/h5-8,18-19,21-22H,3-4,9-15,24H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKeyHTMZVFGVNGYLPR-SEIRJHJZSA-N
XLogP3.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-3-[(4-fluorophenyl)methyl]piperidine
CID 142103479
(3S)-3-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]piperidine
CID 141046159
1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 87214971
[(1R,2R)-2-aminocyclohexyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59102662
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
(2R,3S,4R)-4-fluoro-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-amine
CID 68654566
cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one
CID 59691748
N'-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N'-methylbutanediamide
CID 23723218
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42404091
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4R)-1-(cyclobutylmethyl)-3-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-4-yl]urea
CID 87979593
3-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 119136182
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979636

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide (CID 59691729) is N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CC[C@@H](N)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide?
The InChIKey is HTMZVFGVNGYLPR-SEIRJHJZSA-N. The full InChI is InChI=1S/C22H34FN3O/c1-16(27)25(2)21-9-10-22(24)19(13-21)15-26-11-3-4-18(14-26)12-17-5-7-20(23)8-6-17/h5-8,18-19,21-22H,3-4,9-15,24H2,1-2H3/t18-,19-,21+,22+/m0/s1.
What are the key properties of N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide?
N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide has a molecular weight of 375.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 59691729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).