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

C25H35F3N4O4 — CID 25313316

IUPAC2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H35F3N4O4/c26-25(27,28)21-2-1-3-22(17-21)30-10-8-29(9-11-30)6-4-20-18-32(7-5-19(20)16-23(33)34)24(35)31-12-14-36-15-13-31/h1-3,17,19-20H,4-16,18H2,(H,33,34)/t19-,20-/m0/s1
InChIKeyZIFBYFIZEXSAPO-PMACEKPBSA-N
MW512.57 g/mol
LogP3.08
Rot. Bonds6

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

2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313316) has the molecular formula C25H35F3N4O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313316
Molecular FormulaC25H35F3N4O4
Molecular Weight512.57 g/mol
Exact Mass512.26
IUPAC Name2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H35F3N4O4/c26-25(27,28)21-2-1-3-22(17-21)30-10-8-29(9-11-30)6-4-20-18-32(7-5-19(20)16-23(33)34)24(35)31-12-14-36-15-13-31/h1-3,17,19-20H,4-16,18H2,(H,33,34)/t19-,20-/m0/s1
InChIKeyZIFBYFIZEXSAPO-PMACEKPBSA-N
XLogP3.08
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313288
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313291
2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313295
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyacetyl)piperidin-4-yl]acetic acid
CID 25313363
2-[(3R,4S)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28960177
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 28960185
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 28960189
2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313276
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-(morpholine-4-carbonyl)piperidin-4-yl]acetic acid
CID 28960120

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313316) is 2-[(3R,4S)-1-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is ZIFBYFIZEXSAPO-PMACEKPBSA-N. The full InChI is InChI=1S/C25H35F3N4O4/c26-25(27,28)21-2-1-3-22(17-21)30-10-8-29(9-11-30)6-4-20-18-32(7-5-19(20)16-23(33)34)24(35)31-12-14-36-15-13-31/h1-3,17,19-20H,4-16,18H2,(H,33,34)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 512.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(morpholine-4-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).