[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C27H27FN2O3 — CID 24794465

IUPAC[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(Oc3ccc(F)cc3)cc2)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C27H27FN2O3/c28-21-5-9-24(10-6-21)33-26-13-11-25(12-14-26)32-23-7-3-20(4-8-23)27(31)30-18-15-22(19-30)29-16-1-2-17-29/h3-14,22H,1-2,15-19H2/t22-/m0/s1
InChIKeyRTRPSRRXGSCHKD-QFIPXVFZSA-N
MW446.52 g/mol
LogP5.72
Rot. Bonds6

About [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 24794465) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID24794465
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(Oc3ccc(F)cc3)cc2)cc1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C27H27FN2O3/c28-21-5-9-24(10-6-21)33-26-13-11-25(12-14-26)32-23-7-3-20(4-8-23)27(31)30-18-15-22(19-30)29-16-1-2-17-29/h3-14,22H,1-2,15-19H2/t22-/m0/s1
InChIKeyRTRPSRRXGSCHKD-QFIPXVFZSA-N
XLogP5.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 68811316
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
CID 24794508
1-azabicyclo[2.1.0]pentane;(4-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 87786267
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
[4-(4-fluorophenoxy)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610437
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110441029
(4-fluorophenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759378
(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 24794465) is [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(Oc2ccc(Oc3ccc(F)cc3)cc2)cc1)N1CC[C@H](N2CCCC2)C1.
What is the InChIKey of [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is RTRPSRRXGSCHKD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27FN2O3/c28-21-5-9-24(10-6-21)33-26-13-11-25(12-14-26)32-23-7-3-20(4-8-23)27(31)30-18-15-22(19-30)29-16-1-2-17-29/h3-14,22H,1-2,15-19H2/t22-/m0/s1.
What are the key properties of [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 446.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 24794465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).