1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid

C23H21F2NO2 — CID 5029274

IUPAC1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3ccccc3c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H21F2NO2/c24-19-7-8-20(21(25)14-19)22(26-11-9-16(10-12-26)23(27)28)18-6-5-15-3-1-2-4-17(15)13-18/h1-8,13-14,16,22H,9-12H2,(H,27,28)
InChIKeyMREVDVIJWMCBSC-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.00
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid

1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 5029274) has the molecular formula C23H21F2NO2 and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
PubChem CID5029274
Molecular FormulaC23H21F2NO2
Molecular Weight381.42 g/mol
Exact Mass381.15
IUPAC Name1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc3ccccc3c2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H21F2NO2/c24-19-7-8-20(21(25)14-19)22(26-11-9-16(10-12-26)23(27)28)18-6-5-15-3-1-2-4-17(15)13-18/h1-8,13-14,16,22H,9-12H2,(H,27,28)
InChIKeyMREVDVIJWMCBSC-UHFFFAOYSA-N
XLogP5.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[naphthalen-2-yl-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3964212
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-(1-naphthalen-2-ylethyl)piperidine-4-carboxylic acid
CID 65054272
1-[(2,4-difluorophenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3622367
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 5238168
1-[(2,4-difluorophenyl)-(3-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 5014352
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid (CID 5029274) is 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc3ccccc3c2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is MREVDVIJWMCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO2/c24-19-7-8-20(21(25)14-19)22(26-11-9-16(10-12-26)23(27)28)18-6-5-15-3-1-2-4-17(15)13-18/h1-8,13-14,16,22H,9-12H2,(H,27,28).
What are the key properties of 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid?
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 381.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5029274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).