2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C21H30FN3O3 — CID 28959762

IUPAC2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H30FN3O3/c22-18-4-6-19(7-5-18)23-21(28)25-13-9-16(14-20(26)27)17(15-25)8-12-24-10-2-1-3-11-24/h4-7,16-17H,1-3,8-15H2,(H,23,28)(H,26,27)/t16-,17-/m0/s1
InChIKeyZINSIGJEVBFLBW-IRXDYDNUSA-N
MW391.49 g/mol
LogP3.65
Rot. Bonds6

About 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959762) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959762
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H30FN3O3/c22-18-4-6-19(7-5-18)23-21(28)25-13-9-16(14-20(26)27)17(15-25)8-12-24-10-2-1-3-11-24/h4-7,16-17H,1-3,8-15H2,(H,23,28)(H,26,27)/t16-,17-/m0/s1
InChIKeyZINSIGJEVBFLBW-IRXDYDNUSA-N
XLogP3.65
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959762) is 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is ZINSIGJEVBFLBW-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30FN3O3/c22-18-4-6-19(7-5-18)23-21(28)25-13-9-16(14-20(26)27)17(15-25)8-12-24-10-2-1-3-11-24/h4-7,16-17H,1-3,8-15H2,(H,23,28)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 391.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).