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

C25H22ClF2NO3 — CID 66717708

IUPAC3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2ccc(-c3ccc(-c4cc(F)cc(F)c4)cc3CO)cc2Cl)C1
InChIInChI=1S/C25H22ClF2NO3/c26-24-11-16(4-6-23(24)17-2-1-7-29(13-17)25(31)32)22-5-3-15(8-19(22)14-30)18-9-20(27)12-21(28)10-18/h3-6,8-12,17,30H,1-2,7,13-14H2,(H,31,32)
InChIKeyDNFHDVJKUJBPRC-UHFFFAOYSA-N
MW457.90 g/mol
LogP6.30
Rot. Bonds4

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

3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 66717708) has the molecular formula C25H22ClF2NO3 and a molecular weight of 457.90 g/mol. Its IUPAC name is 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid
PubChem CID66717708
Molecular FormulaC25H22ClF2NO3
Molecular Weight457.90 g/mol
Exact Mass457.13
IUPAC Name3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(c2ccc(-c3ccc(-c4cc(F)cc(F)c4)cc3CO)cc2Cl)C1
InChIInChI=1S/C25H22ClF2NO3/c26-24-11-16(4-6-23(24)17-2-1-7-29(13-17)25(31)32)22-5-3-15(8-19(22)14-30)18-9-20(27)12-21(28)10-18/h3-6,8-12,17,30H,1-2,7,13-14H2,(H,31,32)
InChIKeyDNFHDVJKUJBPRC-UHFFFAOYSA-N
XLogP6.30
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 ≤ 56.30
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-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid (CID 66717708) is 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(c2ccc(-c3ccc(-c4cc(F)cc(F)c4)cc3CO)cc2Cl)C1.
What is the InChIKey of 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is DNFHDVJKUJBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO3/c26-24-11-16(4-6-23(24)17-2-1-7-29(13-17)25(31)32)22-5-3-15(8-19(22)14-30)18-9-20(27)12-21(28)10-18/h3-6,8-12,17,30H,1-2,7,13-14H2,(H,31,32).
What are the key properties of 3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid?
3-[2-chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 457.90 g/mol, XLogP of 6.30, 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-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66717708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).