1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C28H28F3NO4 — CID 3873600

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H28F3NO4/c1-35-25-17-22(9-12-24(25)36-18-19-5-3-2-4-6-19)26(32-15-13-21(14-16-32)27(33)34)20-7-10-23(11-8-20)28(29,30)31/h2-12,17,21,26H,13-16,18H2,1H3,(H,33,34)
InChIKeyCLUDISDLIPUQDN-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.18
Rot. Bonds8

About 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3873600) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3873600
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C28H28F3NO4/c1-35-25-17-22(9-12-24(25)36-18-19-5-3-2-4-6-19)26(32-15-13-21(14-16-32)27(33)34)20-7-10-23(11-8-20)28(29,30)31/h2-12,17,21,26H,13-16,18H2,1H3,(H,33,34)
InChIKeyCLUDISDLIPUQDN-UHFFFAOYSA-N
XLogP6.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 5244582
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4611423
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3398216
1-[(2-phenylmethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3968285
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3643128
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3873600) is 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccc(C(F)(F)F)cc2)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is CLUDISDLIPUQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-35-25-17-22(9-12-24(25)36-18-19-5-3-2-4-6-19)26(32-15-13-21(14-16-32)27(33)34)20-7-10-23(11-8-20)28(29,30)31/h2-12,17,21,26H,13-16,18H2,1H3,(H,33,34).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3873600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).