(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone

C18H19FN2O2 — CID 96529742

IUPAC(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CC[C@H](OCc2cccnc2)C1
InChIInChI=1S/C18H19FN2O2/c1-13-4-5-15(19)9-17(13)18(22)21-8-6-16(11-21)23-12-14-3-2-7-20-10-14/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyZAQWASHMLOWACV-INIZCTEOSA-N
MW314.36 g/mol
LogP2.96
Rot. Bonds4

About (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone

(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone (PubChem CID 96529742) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone
PubChem CID96529742
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CC[C@H](OCc2cccnc2)C1
InChIInChI=1S/C18H19FN2O2/c1-13-4-5-15(19)9-17(13)18(22)21-8-6-16(11-21)23-12-14-3-2-7-20-10-14/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1
InChIKeyZAQWASHMLOWACV-INIZCTEOSA-N
XLogP2.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-methylphenyl)-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 96577943
2-(3-fluorophenoxy)-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97147487
1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
CID 70722359
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70721344
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70755834
[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 96582328
(2-methoxy-4-pyridinyl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70710793
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 72853895
(2,3-difluoro-6-methoxyphenyl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70748748
(5-cyclohexyl-1H-pyrazol-4-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70759901
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630
(3-propan-2-yl-1,2-oxazol-5-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70738411

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone (CID 96529742) is (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone is Cc1ccc(F)cc1C(=O)N1CC[C@H](OCc2cccnc2)C1.
What is the InChIKey of (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone?
The InChIKey is ZAQWASHMLOWACV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-13-4-5-15(19)9-17(13)18(22)21-8-6-16(11-21)23-12-14-3-2-7-20-10-14/h2-5,7,9-10,16H,6,8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone?
(5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone has a molecular weight of 314.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-[(3S)-3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 96529742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).