methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate

C29H28FNO3 — CID 138632496

IUPACmethyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCCN1Cc1ccc(C#Cc2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C29H28FNO3/c1-20-22(10-6-11-25(20)23-8-4-3-5-9-23)15-16-24-14-13-21(18-26(24)30)19-31-17-7-12-27(32)28(31)29(33)34-2/h3-6,8-11,13-14,18,27-28,32H,7,12,17,19H2,1-2H3
InChIKeySNVFPQASSDWXIU-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.70
Rot. Bonds4

About methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate

methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate (PubChem CID 138632496) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
PubChem CID138632496
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Namemethyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCCN1Cc1ccc(C#Cc2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C29H28FNO3/c1-20-22(10-6-11-25(20)23-8-4-3-5-9-23)15-16-24-14-13-21(18-26(24)30)19-31-17-7-12-27(32)28(31)29(33)34-2/h3-6,8-11,13-14,18,27-28,32H,7,12,17,19H2,1-2H3
InChIKeySNVFPQASSDWXIU-UHFFFAOYSA-N
XLogP4.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate (CID 138632496) is methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate is COC(=O)C1C(O)CCCN1Cc1ccc(C#Cc2cccc(-c3ccccc3)c2C)c(F)c1.
What is the InChIKey of methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate?
The InChIKey is SNVFPQASSDWXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-20-22(10-6-11-25(20)23-8-4-3-5-9-23)15-16-24-14-13-21(18-26(24)30)19-31-17-7-12-27(32)28(31)29(33)34-2/h3-6,8-11,13-14,18,27-28,32H,7,12,17,19H2,1-2H3.
What are the key properties of methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate?
methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 138632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).