N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide

C24H30F2N2O2 — CID 68698333

IUPACN-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)ccc1F)[C@@H]1CCCNC1
InChIInChI=1S/C24H30F2N2O2/c1-16-9-10-21(25)19(14-16)23-20(7-3-8-22(23)26)24(30,11-5-13-28-17(2)29)18-6-4-12-27-15-18/h3,7-10,14,18,27,30H,4-6,11-13,15H2,1-2H3,(H,28,29)/t18-,24+/m1/s1
InChIKeyJJAOCKQXAREQLL-KOSHJBKYSA-N
MW416.51 g/mol
LogP4.04
Rot. Bonds7

About N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide

N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide (PubChem CID 68698333) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
PubChem CID68698333
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC NameN-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
SMILESCC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)ccc1F)[C@@H]1CCCNC1
InChIInChI=1S/C24H30F2N2O2/c1-16-9-10-21(25)19(14-16)23-20(7-3-8-22(23)26)24(30,11-5-13-28-17(2)29)18-6-4-12-27-15-18/h3,7-10,14,18,27,30H,4-6,11-13,15H2,1-2H3,(H,28,29)/t18-,24+/m1/s1
InChIKeyJJAOCKQXAREQLL-KOSHJBKYSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-fluoro-5-methylphenyl)-4-hydroxy-4-piperidin-3-ylbutyl]acetamide
CID 67193008
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 91367127
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
(1S)-1-(3-chloro-2-methylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;N-[(4S)-4-(2,3-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide;N-[(4S)-4-(3,5-difluorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 87846691
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68520081
[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
CID 76641043
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The IUPAC name of N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide (CID 68698333) is N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide.
What is the SMILES notation for N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The canonical SMILES for N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide is CC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)ccc1F)[C@@H]1CCCNC1.
What is the InChIKey of N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
The InChIKey is JJAOCKQXAREQLL-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-16-9-10-21(25)19(14-16)23-20(7-3-8-22(23)26)24(30,11-5-13-28-17(2)29)18-6-4-12-27-15-18/h3,7-10,14,18,27,30H,4-6,11-13,15H2,1-2H3,(H,28,29)/t18-,24+/m1/s1.
What are the key properties of N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide?
N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide has a molecular weight of 416.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide is sourced from PubChem (CID 68698333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).