(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid

C33H37F4NO2 — CID 91257890

IUPAC(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid
SMILESCC1CCN([C@@H](c2ccc(F)cc2)c2cc(C(F)(F)F)c([C@H](CC(C)(C)C)C(=O)O)cc2-c2ccccc2)CC1
InChIInChI=1S/C33H37F4NO2/c1-21-14-16-38(17-15-21)30(23-10-12-24(34)13-11-23)27-19-29(33(35,36)37)26(28(31(39)40)20-32(2,3)4)18-25(27)22-8-6-5-7-9-22/h5-13,18-19,21,28,30H,14-17,20H2,1-4H3,(H,39,40)/t28-,30-/m0/s1
InChIKeyOTISDRJPANWWQQ-JDXGNMNLSA-N
MW555.66 g/mol
LogP8.94
Rot. Bonds7

About (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid

(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid (PubChem CID 91257890) has the molecular formula C33H37F4NO2 and a molecular weight of 555.66 g/mol. Its IUPAC name is (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid
PubChem CID91257890
Molecular FormulaC33H37F4NO2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid
SMILESCC1CCN([C@@H](c2ccc(F)cc2)c2cc(C(F)(F)F)c([C@H](CC(C)(C)C)C(=O)O)cc2-c2ccccc2)CC1
InChIInChI=1S/C33H37F4NO2/c1-21-14-16-38(17-15-21)30(23-10-12-24(34)13-11-23)27-19-29(33(35,36)37)26(28(31(39)40)20-32(2,3)4)18-25(27)22-8-6-5-7-9-22/h5-13,18-19,21,28,30H,14-17,20H2,1-4H3,(H,39,40)/t28-,30-/m0/s1
InChIKeyOTISDRJPANWWQQ-JDXGNMNLSA-N
XLogP8.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 97289132
2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4,4-dimethylpentanoic acid
CID 71460061
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phosphanylphenyl]propanoic acid
CID 91161082
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
1-[(3-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 5238168
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4011741
1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 3201583
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 1433407
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid (CID 91257890) is (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid is CC1CCN([C@@H](c2ccc(F)cc2)c2cc(C(F)(F)F)c([C@H](CC(C)(C)C)C(=O)O)cc2-c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid?
The InChIKey is OTISDRJPANWWQQ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H37F4NO2/c1-21-14-16-38(17-15-21)30(23-10-12-24(34)13-11-23)27-19-29(33(35,36)37)26(28(31(39)40)20-32(2,3)4)18-25(27)22-8-6-5-7-9-22/h5-13,18-19,21,28,30H,14-17,20H2,1-4H3,(H,39,40)/t28-,30-/m0/s1.
What are the key properties of (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid?
(2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid has a molecular weight of 555.66 g/mol, XLogP of 8.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(S)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-5-phenyl-2-(trifluoromethyl)phenyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 91257890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).