[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

C23H29FN2O3 — CID 68692916

IUPAC[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1
InChIInChI=1S/C23H29FN2O3/c1-16-6-2-7-17(14-16)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)18-8-4-12-25-15-18/h2-3,6-7,9-10,14,18,25-26,29H,4-5,8,11-13,15H2,1H3,(H,27,28)
InChIKeyVHOYMSZIRLHOFT-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.04
Rot. Bonds7

About [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (PubChem CID 68692916) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
PubChem CID68692916
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1
InChIInChI=1S/C23H29FN2O3/c1-16-6-2-7-17(14-16)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)18-8-4-12-25-15-18/h2-3,6-7,9-10,14,18,25-26,29H,4-5,8,11-13,15H2,1H3,(H,27,28)
InChIKeyVHOYMSZIRLHOFT-UHFFFAOYSA-N
XLogP4.04
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 91367127
N-[(4S)-4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]acetamide
CID 68698333
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
N-[4-(2-fluoro-5-methylphenyl)-4-hydroxy-4-piperidin-3-ylbutyl]acetamide
CID 67193008
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid
CID 68518131
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-[(4-hydroxybutylamino)methyl]benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68519985
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 [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The IUPAC name of [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (CID 68692916) is [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.
What is the SMILES notation for [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The canonical SMILES for [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is Cc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)O)C2CCCNC2)c1.
What is the InChIKey of [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The InChIKey is VHOYMSZIRLHOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16-6-2-7-17(14-16)21-19(9-3-10-20(21)24)23(29,11-5-13-26-22(27)28)18-8-4-12-25-15-18/h2-3,6-7,9-10,14,18,25-26,29H,4-5,8,11-13,15H2,1H3,(H,27,28).
What are the key properties of [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid has a molecular weight of 400.49 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is sourced from PubChem (CID 68692916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).