2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

C23H32FN3O4 — CID 25312860

IUPAC2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H32FN3O4/c1-17(28)26-10-2-9-25(13-14-26)11-7-20-16-27(12-8-19(20)15-22(29)30)23(31)18-3-5-21(24)6-4-18/h3-6,19-20H,2,7-16H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyJHCCWTDKQUFIQO-PMACEKPBSA-N
MW433.52 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 25312860) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID25312860
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H32FN3O4/c1-17(28)26-10-2-9-25(13-14-26)11-7-20-16-27(12-8-19(20)15-22(29)30)23(31)18-3-5-21(24)6-4-18/h3-6,19-20H,2,7-16H2,1H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyJHCCWTDKQUFIQO-PMACEKPBSA-N
XLogP2.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 25312860) is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is JHCCWTDKQUFIQO-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-17(28)26-10-2-9-25(13-14-26)11-7-20-16-27(12-8-19(20)15-22(29)30)23(31)18-3-5-21(24)6-4-18/h3-6,19-20H,2,7-16H2,1H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 433.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).