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

C24H31FN2O4 — CID 91367127

IUPACmethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1
InChIKeyPXUVDBLGZJXKRQ-KOSHJBKYSA-N
MW430.52 g/mol
LogP3.82
Rot. Bonds8

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

methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (PubChem CID 91367127) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
PubChem CID91367127
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Namemethyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
SMILESCOC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1
InChIInChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1
InChIKeyPXUVDBLGZJXKRQ-KOSHJBKYSA-N
XLogP3.82
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.82
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-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate with MolForge

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Related Compounds

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
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
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
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 68516618
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate (CID 91367127) is methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is COC(=O)NCCC[C@@](O)(c1cccc(F)c1-c1cccc(OC)c1)[C@@H]1CCCNC1.
What is the InChIKey of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
The InChIKey is PXUVDBLGZJXKRQ-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-30-19-9-3-7-17(15-19)22-20(10-4-11-21(22)25)24(29,18-8-5-13-26-16-18)12-6-14-27-23(28)31-2/h3-4,7,9-11,15,18,26,29H,5-6,8,12-14,16H2,1-2H3,(H,27,28)/t18-,24+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 3.82, 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-methoxyphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 91367127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).