4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one

C25H30FN3O3 — CID 91582215

IUPAC4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
SMILESCOc1cc([C@@H](C)N[C@H]2CCC(c3ccc(C(=O)N4CCNC(=O)C4)cc3)C2)ccc1F
InChIInChI=1S/C25H30FN3O3/c1-16(19-8-10-22(26)23(14-19)32-2)28-21-9-7-20(13-21)17-3-5-18(6-4-17)25(31)29-12-11-27-24(30)15-29/h3-6,8,10,14,16,20-21,28H,7,9,11-13,15H2,1-2H3,(H,27,30)/t16-,20?,21+/m1/s1
InChIKeyBQWQVBROKBQJCB-GSZILNDISA-N
MW439.53 g/mol
LogP3.39
Rot. Bonds6

About 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one

4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one (PubChem CID 91582215) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
PubChem CID91582215
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
SMILESCOc1cc([C@@H](C)N[C@H]2CCC(c3ccc(C(=O)N4CCNC(=O)C4)cc3)C2)ccc1F
InChIInChI=1S/C25H30FN3O3/c1-16(19-8-10-22(26)23(14-19)32-2)28-21-9-7-20(13-21)17-3-5-18(6-4-17)25(31)29-12-11-27-24(30)15-29/h3-6,8,10,14,16,20-21,28H,7,9,11-13,15H2,1-2H3,(H,27,30)/t16-,20?,21+/m1/s1
InChIKeyBQWQVBROKBQJCB-GSZILNDISA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
CID 160600941
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 75298646
4-[4-[(1R,3S)-3-[[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 68748890
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
CID 91531453
[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
CID 77361988
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 82994281
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one (CID 91582215) is 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one is COc1cc([C@@H](C)N[C@H]2CCC(c3ccc(C(=O)N4CCNC(=O)C4)cc3)C2)ccc1F.
What is the InChIKey of 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
The InChIKey is BQWQVBROKBQJCB-GSZILNDISA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-16(19-8-10-22(26)23(14-19)32-2)28-21-9-7-20(13-21)17-3-5-18(6-4-17)25(31)29-12-11-27-24(30)15-29/h3-6,8,10,14,16,20-21,28H,7,9,11-13,15H2,1-2H3,(H,27,30)/t16-,20?,21+/m1/s1.
What are the key properties of 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one?
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one has a molecular weight of 439.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one is sourced from PubChem (CID 91582215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).