(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

C29H24F6N2O3 — CID 87865298

IUPAC(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(COC[C@H]3CCN(C(=O)O)C(c4ccccc4C(F)(F)F)C3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H24F6N2O3/c30-28(31,32)23-12-20(11-22(14-23)21-7-5-18(15-36)6-8-21)17-40-16-19-9-10-37(27(38)39)26(13-19)24-3-1-2-4-25(24)29(33,34)35/h1-8,11-12,14,19,26H,9-10,13,16-17H2,(H,38,39)/t19-,26?/m0/s1
InChIKeyLNSDCJCIFFBTRQ-SXMXNQBWSA-N
MW562.51 g/mol
LogP7.91
Rot. Bonds6

About (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid

(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 87865298) has the molecular formula C29H24F6N2O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID87865298
Molecular FormulaC29H24F6N2O3
Molecular Weight562.51 g/mol
Exact Mass562.17
IUPAC Name(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(COC[C@H]3CCN(C(=O)O)C(c4ccccc4C(F)(F)F)C3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H24F6N2O3/c30-28(31,32)23-12-20(11-22(14-23)21-7-5-18(15-36)6-8-21)17-40-16-19-9-10-37(27(38)39)26(13-19)24-3-1-2-4-25(24)29(33,34)35/h1-8,11-12,14,19,26H,9-10,13,16-17H2,(H,38,39)/t19-,26?/m0/s1
InChIKeyLNSDCJCIFFBTRQ-SXMXNQBWSA-N
XLogP7.91
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid (CID 87865298) is (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is N#Cc1ccc(-c2cc(COC[C@H]3CCN(C(=O)O)C(c4ccccc4C(F)(F)F)C3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is LNSDCJCIFFBTRQ-SXMXNQBWSA-N. The full InChI is InChI=1S/C29H24F6N2O3/c30-28(31,32)23-12-20(11-22(14-23)21-7-5-18(15-36)6-8-21)17-40-16-19-9-10-37(27(38)39)26(13-19)24-3-1-2-4-25(24)29(33,34)35/h1-8,11-12,14,19,26H,9-10,13,16-17H2,(H,38,39)/t19-,26?/m0/s1.
What are the key properties of (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid?
(4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 562.51 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-2-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87865298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).