4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid

C27H27Cl2NO4 — CID 164612027

IUPAC4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCC[C@H](OCc2cc(Cl)cc(Cl)c2)C1c1ccccc1
InChIInChI=1S/C27H27Cl2NO4/c1-33-25-14-20(27(31)32)9-10-21(25)16-30-11-5-8-24(26(30)19-6-3-2-4-7-19)34-17-18-12-22(28)15-23(29)13-18/h2-4,6-7,9-10,12-15,24,26H,5,8,11,16-17H2,1H3,(H,31,32)/t24-,26?/m0/s1
InChIKeyAYOOXMXQFUFBKH-QSAPEBAKSA-N
MW500.42 g/mol
LogP6.62
Rot. Bonds8

About 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid

4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 164612027) has the molecular formula C27H27Cl2NO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID164612027
Molecular FormulaC27H27Cl2NO4
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1CN1CCC[C@H](OCc2cc(Cl)cc(Cl)c2)C1c1ccccc1
InChIInChI=1S/C27H27Cl2NO4/c1-33-25-14-20(27(31)32)9-10-21(25)16-30-11-5-8-24(26(30)19-6-3-2-4-7-19)34-17-18-12-22(28)15-23(29)13-18/h2-4,6-7,9-10,12-15,24,26H,5,8,11,16-17H2,1H3,(H,31,32)/t24-,26?/m0/s1
InChIKeyAYOOXMXQFUFBKH-QSAPEBAKSA-N
XLogP6.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid with MolForge

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Related Compounds

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 19379348
2-[(2S,3S)-3-[[3,5-bis(pentafluoro-λ6-sulfanyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetic acid
CID 118886691
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidine
CID 10480465
4-[(2-oxopyrrolidin-1-yl)methyl]-3-phenylmethoxybenzoic acid
CID 118454086
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
[(2S,3S)-1-benzyl-3-phenylmethoxypiperidin-2-yl]methanol
CID 122383761
2-[(2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]acetonitrile
CID 54276036
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-2-phenylpiperidine
CID 10627872

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid (CID 164612027) is 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1CN1CCC[C@H](OCc2cc(Cl)cc(Cl)c2)C1c1ccccc1.
What is the InChIKey of 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is AYOOXMXQFUFBKH-QSAPEBAKSA-N. The full InChI is InChI=1S/C27H27Cl2NO4/c1-33-25-14-20(27(31)32)9-10-21(25)16-30-11-5-8-24(26(30)19-6-3-2-4-7-19)34-17-18-12-22(28)15-23(29)13-18/h2-4,6-7,9-10,12-15,24,26H,5,8,11,16-17H2,1H3,(H,31,32)/t24-,26?/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid?
4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 500.42 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 164612027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).