[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite

C27H25F3N4O4 — CID 145374924

IUPAC[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite
SMILESO=C(c1cc(F)cc(OC2CCNC2)c1)N1CCN(C(=O)c2cnc(OF)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N4O4/c28-20-3-1-17(2-4-20)24-13-19(15-32-25(24)38-30)27(36)34-9-7-33(8-10-34)26(35)18-11-21(29)14-23(12-18)37-22-5-6-31-16-22/h1-4,11-15,22,31H,5-10,16H2
InChIKeyYTGXTBWVSPVSKO-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.63
Rot. Bonds6

About [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite

[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite (PubChem CID 145374924) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite
PubChem CID145374924
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite
SMILESO=C(c1cc(F)cc(OC2CCNC2)c1)N1CCN(C(=O)c2cnc(OF)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N4O4/c28-20-3-1-17(2-4-20)24-13-19(15-32-25(24)38-30)27(36)34-9-7-33(8-10-34)26(35)18-11-21(29)14-23(12-18)37-22-5-6-31-16-22/h1-4,11-15,22,31H,5-10,16H2
InChIKeyYTGXTBWVSPVSKO-UHFFFAOYSA-N
XLogP3.63
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-piperazin-1-ylmethanone
CID 130471567
[3-(3,4-difluorophenyl)-5-[[5-(4-fluorophenyl)-6-pyrrolidin-3-yloxy-3-pyridinyl]carbamoyl]-2-pyridinyl] hypofluorite;pyrrolidine
CID 145171143
[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
(3S)-3-(4-fluorophenoxy)pyrrolidine
CID 26192125
[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
3,5-difluoro-2-pyrrolidin-3-yloxypyridine
CID 67479860
3-azabicyclo[3.2.2]nonan-3-yl-[4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methanone
CID 124560162
[3-(4,4-difluorocyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 127048737
[4-[4-[3-(2-aminoethyl)-5-fluorobenzoyl]piperazine-1-carbonyl]-2-(4-fluorophenyl)phenyl] hypofluorite
CID 145374892
[4-(4-fluorophenoxy)piperidin-1-yl]-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 46971656
1-cyclopropyl-2-[4-(6-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
CID 75391181
[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-fluoro-5-(piperazin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 146561612

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite?
The IUPAC name of [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite (CID 145374924) is [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite.
What is the SMILES notation for [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite?
The canonical SMILES for [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite is O=C(c1cc(F)cc(OC2CCNC2)c1)N1CCN(C(=O)c2cnc(OF)c(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite?
The InChIKey is YTGXTBWVSPVSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c28-20-3-1-17(2-4-20)24-13-19(15-32-25(24)38-30)27(36)34-9-7-33(8-10-34)26(35)18-11-21(29)14-23(12-18)37-22-5-6-31-16-22/h1-4,11-15,22,31H,5-10,16H2.
What are the key properties of [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite?
[3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite has a molecular weight of 526.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-5-[4-(3-fluoro-5-pyrrolidin-3-yloxybenzoyl)piperazine-1-carbonyl]-2-pyridinyl] hypofluorite is sourced from PubChem (CID 145374924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).