2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C23H32FN3O3 — CID 28959922

IUPAC2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H32FN3O3/c24-20-3-5-21(6-4-20)26-13-11-25(12-14-26)9-7-19-16-27(23(30)17-1-2-17)10-8-18(19)15-22(28)29/h3-6,17-19H,1-2,7-16H2,(H,28,29)/t18-,19-/m0/s1
InChIKeyKLQFMMYGOPTKFJ-OALUTQOASA-N
MW417.53 g/mol
LogP2.69
Rot. Bonds7

About 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959922) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959922
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H32FN3O3/c24-20-3-5-21(6-4-20)26-13-11-25(12-14-26)9-7-19-16-27(23(30)17-1-2-17)10-8-18(19)15-22(28)29/h3-6,17-19H,1-2,7-16H2,(H,28,29)/t18-,19-/m0/s1
InChIKeyKLQFMMYGOPTKFJ-OALUTQOASA-N
XLogP2.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.69
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-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959922) is 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is KLQFMMYGOPTKFJ-OALUTQOASA-N. The full InChI is InChI=1S/C23H32FN3O3/c24-20-3-5-21(6-4-20)26-13-11-25(12-14-26)9-7-19-16-27(23(30)17-1-2-17)10-8-18(19)15-22(28)29/h3-6,17-19H,1-2,7-16H2,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 417.53 g/mol, XLogP of 2.69, 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-(cyclopropanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).