1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C23H26F3NO5 — CID 3933710

IUPAC1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H26F3NO5/c1-30-18-13-20(32-3)19(31-2)12-16(18)21(27-11-5-4-6-17(27)22(28)29)14-7-9-15(10-8-14)23(24,25)26/h7-10,12-13,17,21H,4-6,11H2,1-3H3,(H,28,29)
InChIKeyCGGHZZXQUAVKGI-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.76
Rot. Bonds7

About 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3933710) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3933710
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H26F3NO5/c1-30-18-13-20(32-3)19(31-2)12-16(18)21(27-11-5-4-6-17(27)22(28)29)14-7-9-15(10-8-14)23(24,25)26/h7-10,12-13,17,21H,4-6,11H2,1-3H3,(H,28,29)
InChIKeyCGGHZZXQUAVKGI-UHFFFAOYSA-N
XLogP4.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4305333
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3933710) is 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(OC)c(C(c2ccc(C(F)(F)F)cc2)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CGGHZZXQUAVKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-30-18-13-20(32-3)19(31-2)12-16(18)21(27-11-5-4-6-17(27)22(28)29)14-7-9-15(10-8-14)23(24,25)26/h7-10,12-13,17,21H,4-6,11H2,1-3H3,(H,28,29).
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3933710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).