4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

C32H32N2O3 — CID 59178614

IUPAC4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
SMILESC[C@@H](NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C32H32N2O3/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-20-27-18-19-34(21-30(27)24-8-3-2-4-9-24)31(35)25-14-16-26(17-15-25)32(36)37/h2-17,22,27,30,33H,18-21H2,1H3,(H,36,37)/t22-,27?,30?/m1/s1
InChIKeyHJMCLASAFZJBNL-QUJYOHPXSA-N
MW492.62 g/mol
LogP6.13
Rot. Bonds7

About 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (PubChem CID 59178614) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
PubChem CID59178614
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
SMILESC[C@@H](NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C32H32N2O3/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-20-27-18-19-34(21-30(27)24-8-3-2-4-9-24)31(35)25-14-16-26(17-15-25)32(36)37/h2-17,22,27,30,33H,18-21H2,1H3,(H,36,37)/t22-,27?,30?/m1/s1
InChIKeyHJMCLASAFZJBNL-QUJYOHPXSA-N
XLogP6.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (CID 59178614) is 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is C[C@@H](NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
The InChIKey is HJMCLASAFZJBNL-QUJYOHPXSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-22(28-13-7-11-23-10-5-6-12-29(23)28)33-20-27-18-19-34(21-30(27)24-8-3-2-4-9-24)31(35)25-14-16-26(17-15-25)32(36)37/h2-17,22,27,30,33H,18-21H2,1H3,(H,36,37)/t22-,27?,30?/m1/s1.
What are the key properties of 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 492.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 59178614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).