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

C27H25ClF3NO3 — CID 5036037

IUPAC1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(OCc2ccccc2)cc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H25ClF3NO3/c28-23-14-11-20(27(29,30)31)16-22(23)25(32-15-5-4-8-24(32)26(33)34)19-9-12-21(13-10-19)35-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,24-25H,4-5,8,15,17H2,(H,33,34)
InChIKeyGAQUAJRNQSCHPD-UHFFFAOYSA-N
MW503.95 g/mol
LogP6.97
Rot. Bonds7

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

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5036037) has the molecular formula C27H25ClF3NO3 and a molecular weight of 503.95 g/mol. Its IUPAC name is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5036037
Molecular FormulaC27H25ClF3NO3
Molecular Weight503.95 g/mol
Exact Mass503.15
IUPAC Name1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(OCc2ccccc2)cc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H25ClF3NO3/c28-23-14-11-20(27(29,30)31)16-22(23)25(32-15-5-4-8-24(32)26(33)34)19-9-12-21(13-10-19)35-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,24-25H,4-5,8,15,17H2,(H,33,34)
InChIKeyGAQUAJRNQSCHPD-UHFFFAOYSA-N
XLogP6.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3316117
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4015272
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3968238
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3993726
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5036037) is 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(OCc2ccccc2)cc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GAQUAJRNQSCHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO3/c28-23-14-11-20(27(29,30)31)16-22(23)25(32-15-5-4-8-24(32)26(33)34)19-9-12-21(13-10-19)35-17-18-6-2-1-3-7-18/h1-3,6-7,9-14,16,24-25H,4-5,8,15,17H2,(H,33,34).
What are the key properties of 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 503.95 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5036037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).