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

C21H22ClFN2O2 — CID 68811316

IUPAC[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C21H22ClFN2O2/c22-19-13-18(7-8-20(19)23)27-17-5-3-15(4-6-17)21(26)25-12-9-16(14-25)24-10-1-2-11-24/h3-8,13,16H,1-2,9-12,14H2
InChIKeyCCZGBCCDZHTUEX-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.58
Rot. Bonds4

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

[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 68811316) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID68811316
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C21H22ClFN2O2/c22-19-13-18(7-8-20(19)23)27-17-5-3-15(4-6-17)21(26)25-12-9-16(14-25)24-10-1-2-11-24/h3-8,13,16H,1-2,9-12,14H2
InChIKeyCCZGBCCDZHTUEX-UHFFFAOYSA-N
XLogP4.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(4-fluorophenoxy)phenoxy]phenyl]-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 24794465
4-[4-[(3S)-3-pyrrolidin-1-ylpyrrolidine-1-carbonyl]phenoxy]benzonitrile
CID 24794508
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 80552612
[5-[4-(2-aminoethyl)phenoxy]-2-fluorophenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 172910380
(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 63524427
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
(4-aminopiperidin-1-yl)-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119374818
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110441029

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 68811316) is [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)N1CCC(N2CCCC2)C1.
What is the InChIKey of [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is CCZGBCCDZHTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c22-19-13-18(7-8-20(19)23)27-17-5-3-15(4-6-17)21(26)25-12-9-16(14-25)24-10-1-2-11-24/h3-8,13,16H,1-2,9-12,14H2.
What are the key properties of [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 388.87 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 68811316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).