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

C25H33FN2O4 — CID 71164134

IUPACmethyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C25H33FN2O4/c1-17-13-18(15-20(14-17)31-2)23-21(8-4-9-22(23)26)25(30,19-7-5-11-27-16-19)10-6-12-28-24(29)32-3/h4,8-9,13-15,19,27,30H,5-7,10-12,16H2,1-3H3,(H,28,29)/t19-,25+/m1/s1
InChIKeySCBLHUMYWDKDCS-CLOONOSVSA-N
MW444.55 g/mol
LogP4.13
Rot. Bonds8

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

methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (PubChem CID 71164134) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
PubChem CID71164134
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C25H33FN2O4/c1-17-13-18(15-20(14-17)31-2)23-21(8-4-9-22(23)26)25(30,19-7-5-11-27-16-19)10-6-12-28-24(29)32-3/h4,8-9,13-15,19,27,30H,5-7,10-12,16H2,1-3H3,(H,28,29)/t19-,25+/m1/s1
InChIKeySCBLHUMYWDKDCS-CLOONOSVSA-N
XLogP4.13
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
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-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 140551228
methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(4-formylbenzoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 59404719
1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491038
N-[4-(2-fluoro-5-methylphenyl)-4-hydroxy-4-piperidin-3-ylbutyl]acetamide
CID 67193008
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (CID 71164134) is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCNC1.
What is the InChIKey of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The InChIKey is SCBLHUMYWDKDCS-CLOONOSVSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-17-13-18(15-20(14-17)31-2)23-21(8-4-9-22(23)26)25(30,19-7-5-11-27-16-19)10-6-12-28-24(29)32-3/h4,8-9,13-15,19,27,30H,5-7,10-12,16H2,1-3H3,(H,28,29)/t19-,25+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate has a molecular weight of 444.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 71164134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).