3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride

C31H31ClF2N2O2 — CID 66906442

IUPAC3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2c(F)cc(C(=O)O)cc2F)CCC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C31H30F2N2O2.ClH/c1-20(25-13-7-11-22-10-5-6-12-27(22)25)34-18-24-19-35(15-14-26(24)21-8-3-2-4-9-21)30-28(32)16-23(31(36)37)17-29(30)33;/h2-13,16-17,20,24,26,34H,14-15,18-19H2,1H3,(H,36,37);1H/t20-,24?,26?;/m1./s1
InChIKeySGLNHZUXELOQFS-ZRNJLSTMSA-N
MW537.05 g/mol
LogP7.20
Rot. Bonds7

About 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride

3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride (PubChem CID 66906442) has the molecular formula C31H31ClF2N2O2 and a molecular weight of 537.05 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride
PubChem CID66906442
Molecular FormulaC31H31ClF2N2O2
Molecular Weight537.05 g/mol
Exact Mass536.20
IUPAC Name3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride
SMILESC[C@@H](NCC1CN(c2c(F)cc(C(=O)O)cc2F)CCC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C31H30F2N2O2.ClH/c1-20(25-13-7-11-22-10-5-6-12-27(22)25)34-18-24-19-35(15-14-26(24)21-8-3-2-4-9-21)30-28(32)16-23(31(36)37)17-29(30)33;/h2-13,16-17,20,24,26,34H,14-15,18-19H2,1H3,(H,36,37);1H/t20-,24?,26?;/m1./s1
InChIKeySGLNHZUXELOQFS-ZRNJLSTMSA-N
XLogP7.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
CID 91183060
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135
2,2,2-trifluoro-1-[4-(3-fluorophenyl)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]ethanone
CID 59178628
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
CID 59178591
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59178585
(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59178634
5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59178652

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride?
The IUPAC name of 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride (CID 66906442) is 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride is C[C@@H](NCC1CN(c2c(F)cc(C(=O)O)cc2F)CCC1c1ccccc1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride?
The InChIKey is SGLNHZUXELOQFS-ZRNJLSTMSA-N. The full InChI is InChI=1S/C31H30F2N2O2.ClH/c1-20(25-13-7-11-22-10-5-6-12-27(22)25)34-18-24-19-35(15-14-26(24)21-8-3-2-4-9-21)30-28(32)16-23(31(36)37)17-29(30)33;/h2-13,16-17,20,24,26,34H,14-15,18-19H2,1H3,(H,36,37);1H/t20-,24?,26?;/m1./s1.
What are the key properties of 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride?
3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride has a molecular weight of 537.05 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 66906442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).