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

C33H32F9NO2 — CID 25271447

IUPAC2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C33H32F9NO2/c1-19(2)10-29(30(44)45)25-14-23(21-5-7-26(8-6-21)31(34,35)36)13-24(15-25)22-4-3-9-43(18-22)17-20-11-27(32(37,38)39)16-28(12-20)33(40,41)42/h5-8,11-16,19,22,29H,3-4,9-10,17-18H2,1-2H3,(H,44,45)
InChIKeyVVJRAAZGZGJXLZ-UHFFFAOYSA-N
MW645.61 g/mol
LogP10.00
Rot. Bonds8

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

2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25271447) has the molecular formula C33H32F9NO2 and a molecular weight of 645.61 g/mol. Its IUPAC name is 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25271447
Molecular FormulaC33H32F9NO2
Molecular Weight645.61 g/mol
Exact Mass645.23
IUPAC Name2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C33H32F9NO2/c1-19(2)10-29(30(44)45)25-14-23(21-5-7-26(8-6-21)31(34,35)36)13-24(15-25)22-4-3-9-43(18-22)17-20-11-27(32(37,38)39)16-28(12-20)33(40,41)42/h5-8,11-16,19,22,29H,3-4,9-10,17-18H2,1-2H3,(H,44,45)
InChIKeyVVJRAAZGZGJXLZ-UHFFFAOYSA-N
XLogP10.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269764
(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 70264541
2-[3-(1,1-dimethylpiperidin-1-ium-4-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25267284
2-[3-(1-isoquinolin-5-ylsulfonylpiperidin-3-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25270437
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
4-methyl-2-[3-[(2S,6R)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 163667652
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
4-methyl-2-[3-[(Z)-2-phenylethenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 89423613
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
2-[3-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25271281

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25271447) is 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is VVJRAAZGZGJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F9NO2/c1-19(2)10-29(30(44)45)25-14-23(21-5-7-26(8-6-21)31(34,35)36)13-24(15-25)22-4-3-9-43(18-22)17-20-11-27(32(37,38)39)16-28(12-20)33(40,41)42/h5-8,11-16,19,22,29H,3-4,9-10,17-18H2,1-2H3,(H,44,45).
What are the key properties of 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 645.61 g/mol, XLogP of 10.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25271447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).