1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone

C25H35FN4O3 — CID 55466088

IUPAC1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)CC1)N1CCCCCC1
InChIInChI=1S/C25H35FN4O3/c26-22-9-7-20(8-10-22)24(32)30-13-5-6-21(18-30)25(33)29-16-14-27(15-17-29)19-23(31)28-11-3-1-2-4-12-28/h7-10,21H,1-6,11-19H2
InChIKeyNBIGIXIWDBKMMQ-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.22
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 55466088) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID55466088
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Name1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)CC1)N1CCCCCC1
InChIInChI=1S/C25H35FN4O3/c26-22-9-7-20(8-10-22)24(32)30-13-5-6-21(18-30)25(33)29-16-14-27(15-17-29)19-23(31)28-11-3-1-2-4-12-28/h7-10,21H,1-6,11-19H2
InChIKeyNBIGIXIWDBKMMQ-UHFFFAOYSA-N
XLogP2.22
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
[1-(4-fluorobenzoyl)piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110883925
(4-aminopiperidin-1-yl)-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 119372894
1-[3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 46546638
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492733
[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492735
[1-(4-fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134799195
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036
(3S)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 68704612
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 119516771

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone (CID 55466088) is 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NBIGIXIWDBKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3/c26-22-9-7-20(8-10-22)24(32)30-13-5-6-21(18-30)25(33)29-16-14-27(15-17-29)19-23(31)28-11-3-1-2-4-12-28/h7-10,21H,1-6,11-19H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 458.58 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55466088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).