2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid

C21H27F6NO2 — CID 143215685

IUPAC2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C21H27F6NO2/c1-13(2)5-8-18(28-9-3-4-14(12-28)10-19(29)30)16-11-15(20(22,23)24)6-7-17(16)21(25,26)27/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3,(H,29,30)
InChIKeyRSIQUHZPRZHSBF-UHFFFAOYSA-N
MW439.44 g/mol
LogP6.39
Rot. Bonds7

About 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid

2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid (PubChem CID 143215685) has the molecular formula C21H27F6NO2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid
PubChem CID143215685
Molecular FormulaC21H27F6NO2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C21H27F6NO2/c1-13(2)5-8-18(28-9-3-4-14(12-28)10-19(29)30)16-11-15(20(22,23)24)6-7-17(16)21(25,26)27/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3,(H,29,30)
InChIKeyRSIQUHZPRZHSBF-UHFFFAOYSA-N
XLogP6.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic 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

2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
2-[1-(3-methyl-1-phenylbutyl)piperidin-3-yl]acetic acid
CID 65059897
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]butanoic acid
CID 87679123
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397214
2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57392293
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698
1-[(1S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310315

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid (CID 143215685) is 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid is CC(C)CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid?
The InChIKey is RSIQUHZPRZHSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6NO2/c1-13(2)5-8-18(28-9-3-4-14(12-28)10-19(29)30)16-11-15(20(22,23)24)6-7-17(16)21(25,26)27/h6-7,11,13-14,18H,3-5,8-10,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid?
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid has a molecular weight of 439.44 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 143215685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).