[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C21H25FN2O2S — CID 11581856

IUPAC[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccs2)cc1F)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H25FN2O2S/c22-20-13-17(26-15-18-6-4-12-27-18)7-8-19(20)21(25)24-11-3-5-16(24)14-23-9-1-2-10-23/h4,6-8,12-13,16H,1-3,5,9-11,14-15H2
InChIKeyQTLZUZWCPCWZAE-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.17
Rot. Bonds6

About [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11581856) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11581856
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCc2cccs2)cc1F)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H25FN2O2S/c22-20-13-17(26-15-18-6-4-12-27-18)7-8-19(20)21(25)24-11-3-5-16(24)14-23-9-1-2-10-23/h4,6-8,12-13,16H,1-3,5,9-11,14-15H2
InChIKeyQTLZUZWCPCWZAE-UHFFFAOYSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-fluoro-4-(pyridin-4-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11567155
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70925224
(2-fluoro-4-quinolin-3-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11553176
(2-fluoro-4-pyrimidin-5-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617335
[4-(2,3-dihydrothiophen-2-ylmethoxy)-2-fluorophenyl]-[(2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71043539
(2,4-difluorophenyl)-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 94813326
5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]thiophene-2-carbonitrile
CID 11560296
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
(2-fluoro-4-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 86819333

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11581856) is [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(OCc2cccs2)cc1F)N1CCCC1CN1CCCC1.
What is the InChIKey of [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QTLZUZWCPCWZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c22-20-13-17(26-15-18-6-4-12-27-18)7-8-19(20)21(25)24-11-3-5-16(24)14-23-9-1-2-10-23/h4,6-8,12-13,16H,1-3,5,9-11,14-15H2.
What are the key properties of [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 388.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11581856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).