1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C29H29ClF3NO5 — CID 3561007

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H29ClF3NO5/c1-37-24-13-20(14-25(38-2)27(24)39-17-18-7-4-3-5-8-18)26(34-12-6-9-19(16-34)28(35)36)22-15-21(29(31,32)33)10-11-23(22)30/h3-5,7-8,10-11,13-15,19,26H,6,9,12,16-17H2,1-2H3,(H,35,36)
InChIKeySXYOUCXQZLVWLY-UHFFFAOYSA-N
MW564.00 g/mol
LogP6.84
Rot. Bonds9

About 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3561007) has the molecular formula C29H29ClF3NO5 and a molecular weight of 564.00 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3561007
Molecular FormulaC29H29ClF3NO5
Molecular Weight564.00 g/mol
Exact Mass563.17
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C29H29ClF3NO5/c1-37-24-13-20(14-25(38-2)27(24)39-17-18-7-4-3-5-8-18)26(34-12-6-9-19(16-34)28(35)36)22-15-21(29(31,32)33)10-11-23(22)30/h3-5,7-8,10-11,13-15,19,26H,6,9,12,16-17H2,1-2H3,(H,35,36)
InChIKeySXYOUCXQZLVWLY-UHFFFAOYSA-N
XLogP6.84
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[(2,3-dimethoxyphenyl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5135598
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3315928
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4285647
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3561007) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(C(c2cc(C(F)(F)F)ccc2Cl)N2CCCC(C(=O)O)C2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SXYOUCXQZLVWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3NO5/c1-37-24-13-20(14-25(38-2)27(24)39-17-18-7-4-3-5-8-18)26(34-12-6-9-19(16-34)28(35)36)22-15-21(29(31,32)33)10-11-23(22)30/h3-5,7-8,10-11,13-15,19,26H,6,9,12,16-17H2,1-2H3,(H,35,36).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 564.00 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3561007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).