2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one

C27H37FN2O2 — CID 173110370

IUPAC2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)[C@@H]1CCCN(C(=O)C(C)(C)N)C1
InChIInChI=1S/C27H37FN2O2/c1-5-15-27(32,21-12-9-16-30(18-21)25(31)26(3,4)29)22-13-8-14-23(28)24(22)20-11-7-10-19(6-2)17-20/h7-8,10-11,13-14,17,21,32H,5-6,9,12,15-16,18,29H2,1-4H3/t21-,27+/m1/s1
InChIKeyZZMXUEZEDBMLRJ-ZBLYBZFDSA-N
MW440.60 g/mol
LogP5.02
Rot. Bonds7

About 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one

2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 173110370) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID173110370
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)[C@@H]1CCCN(C(=O)C(C)(C)N)C1
InChIInChI=1S/C27H37FN2O2/c1-5-15-27(32,21-12-9-16-30(18-21)25(31)26(3,4)29)22-13-8-14-23(28)24(22)20-11-7-10-19(6-2)17-20/h7-8,10-11,13-14,17,21,32H,5-6,9,12,15-16,18,29H2,1-4H3/t21-,27+/m1/s1
InChIKeyZZMXUEZEDBMLRJ-ZBLYBZFDSA-N
XLogP5.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101
(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 173145174
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
CID 68739244
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516087
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
CID 24758365
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
CID 25192914
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762978

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one (CID 173110370) is 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one is CCC[C@@](O)(c1cccc(F)c1-c1cccc(CC)c1)[C@@H]1CCCN(C(=O)C(C)(C)N)C1.
What is the InChIKey of 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZZMXUEZEDBMLRJ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-5-15-27(32,21-12-9-16-30(18-21)25(31)26(3,4)29)22-13-8-14-23(28)24(22)20-11-7-10-19(6-2)17-20/h7-8,10-11,13-14,17,21,32H,5-6,9,12,15-16,18,29H2,1-4H3/t21-,27+/m1/s1.
What are the key properties of 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one?
2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 440.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 173110370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).