2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C26H38F3N3O3 — CID 25313288

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C26H38F3N3O3/c1-25(2,3)17-23(33)32-10-8-19(15-24(34)35)20(18-32)7-9-30-11-13-31(14-12-30)22-6-4-5-21(16-22)26(27,28)29/h4-6,16,19-20H,7-15,17-18H2,1-3H3,(H,34,35)/t19-,20-/m0/s1
InChIKeyLDCWVUSGYVNNPZ-PMACEKPBSA-N
MW497.60 g/mol
LogP4.59
Rot. Bonds7

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313288) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313288
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C26H38F3N3O3/c1-25(2,3)17-23(33)32-10-8-19(15-24(34)35)20(18-32)7-9-30-11-13-31(14-12-30)22-6-4-5-21(16-22)26(27,28)29/h4-6,16,19-20H,7-15,17-18H2,1-3H3,(H,34,35)/t19-,20-/m0/s1
InChIKeyLDCWVUSGYVNNPZ-PMACEKPBSA-N
XLogP4.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313288) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is LDCWVUSGYVNNPZ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-25(2,3)17-23(33)32-10-8-19(15-24(34)35)20(18-32)7-9-30-11-13-31(14-12-30)22-6-4-5-21(16-22)26(27,28)29/h4-6,16,19-20H,7-15,17-18H2,1-3H3,(H,34,35)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 497.60 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).