[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone

C21H24FN3O2 — CID 130471567

IUPAC[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)N1CCNCC1
InChIInChI=1S/C21H24FN3O2/c22-17-4-1-15(2-5-17)19-13-16(21(26)25-11-9-23-10-12-25)3-6-20(19)27-18-7-8-24-14-18/h1-6,13,18,23-24H,7-12,14H2/t18-/m0/s1
InChIKeyASIKEABXDBVPDK-SFHVURJKSA-N
MW369.44 g/mol
LogP2.28
Rot. Bonds4

About [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone (PubChem CID 130471567) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
PubChem CID130471567
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)N1CCNCC1
InChIInChI=1S/C21H24FN3O2/c22-17-4-1-15(2-5-17)19-13-16(21(26)25-11-9-23-10-12-25)3-6-20(19)27-18-7-8-24-14-18/h1-6,13,18,23-24H,7-12,14H2/t18-/m0/s1
InChIKeyASIKEABXDBVPDK-SFHVURJKSA-N
XLogP2.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)phenyl]phenyl]methanone;dihydrochloride
CID 166087343
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634551
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[(2S)-2-(2-methylpropyl)-4-(1-phenylpiperazin-1-ium-1-carbonyl)piperazin-1-yl]methanone;chloride;hydrochloride
CID 175841056
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 155548404
[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite
CID 145374924
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 127048737
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612
1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 166087233

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone (CID 130471567) is [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone is O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)N1CCNCC1.
What is the InChIKey of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone?
The InChIKey is ASIKEABXDBVPDK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-17-4-1-15(2-5-17)19-13-16(21(26)25-11-9-23-10-12-25)3-6-20(19)27-18-7-8-24-14-18/h1-6,13,18,23-24H,7-12,14H2/t18-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone?
[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone has a molecular weight of 369.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 130471567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).