3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid

C25H22ClF2NO3 — CID 66724133

IUPAC3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(F)cc(F)c2)C(c2ccc(-c3ccccc3CO)cc2Cl)C1
InChIInChI=1S/C25H22ClF2NO3/c26-24-11-15(20-4-2-1-3-16(20)14-30)5-6-22(24)23-13-29(25(31)32)8-7-21(23)17-9-18(27)12-19(28)10-17/h1-6,9-12,21,23,30H,7-8,13-14H2,(H,31,32)
InChIKeyZUHZGGLIURXTEL-UHFFFAOYSA-N
MW457.90 g/mol
LogP6.03
Rot. Bonds4

About 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid

3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid (PubChem CID 66724133) has the molecular formula C25H22ClF2NO3 and a molecular weight of 457.90 g/mol. Its IUPAC name is 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
PubChem CID66724133
Molecular FormulaC25H22ClF2NO3
Molecular Weight457.90 g/mol
Exact Mass457.13
IUPAC Name3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(F)cc(F)c2)C(c2ccc(-c3ccccc3CO)cc2Cl)C1
InChIInChI=1S/C25H22ClF2NO3/c26-24-11-15(20-4-2-1-3-16(20)14-30)5-6-22(24)23-13-29(25(31)32)8-7-21(23)17-9-18(27)12-19(28)10-17/h1-6,9-12,21,23,30H,7-8,13-14H2,(H,31,32)
InChIKeyZUHZGGLIURXTEL-UHFFFAOYSA-N
XLogP6.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.90
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid (CID 66724133) is 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(F)cc(F)c2)C(c2ccc(-c3ccccc3CO)cc2Cl)C1.
What is the InChIKey of 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is ZUHZGGLIURXTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO3/c26-24-11-15(20-4-2-1-3-16(20)14-30)5-6-22(24)23-13-29(25(31)32)8-7-21(23)17-9-18(27)12-19(28)10-17/h1-6,9-12,21,23,30H,7-8,13-14H2,(H,31,32).
What are the key properties of 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid?
3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 457.90 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66724133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).