2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine

C18H20F2N2O — CID 178086565

IUPAC2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
SMILESCOc1ccc([C@H](C)N2CCC(F)(F)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C18H20F2N2O/c1-13(14-6-8-15(23-2)9-7-14)22-12-10-18(19,20)17(22)16-5-3-4-11-21-16/h3-9,11,13,17H,10,12H2,1-2H3/t13-,17-/m0/s1
InChIKeyPANWRYVCSZBZOE-GUYCJALGSA-N
MW318.37 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine

2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine (PubChem CID 178086565) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
PubChem CID178086565
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
SMILESCOc1ccc([C@H](C)N2CCC(F)(F)[C@@H]2c2ccccn2)cc1
InChIInChI=1S/C18H20F2N2O/c1-13(14-6-8-15(23-2)9-7-14)22-12-10-18(19,20)17(22)16-5-3-4-11-21-16/h3-9,11,13,17H,10,12H2,1-2H3/t13-,17-/m0/s1
InChIKeyPANWRYVCSZBZOE-GUYCJALGSA-N
XLogP4.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 155011325
1-(4-methoxyphenyl)-4-(1-pyridin-2-ylethyl)piperazine
CID 110454928
3-[(2S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine
CID 141339325
1-[1-[1-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 63251056
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199
1-[1-(4-methoxyphenyl)ethyl]-2,5,5-trimethylpiperazine
CID 66242439
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97107115
2,2,2-trifluoro-1-[(3R)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 174885722
N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 39853258
1-(azetidin-3-yl)-4-[1-(4-methoxyphenyl)ethyl]piperazine
CID 66202895

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The IUPAC name of 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine (CID 178086565) is 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine.
What is the SMILES notation for 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The canonical SMILES for 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine is COc1ccc([C@H](C)N2CCC(F)(F)[C@@H]2c2ccccn2)cc1.
What is the InChIKey of 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine?
The InChIKey is PANWRYVCSZBZOE-GUYCJALGSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-13(14-6-8-15(23-2)9-7-14)22-12-10-18(19,20)17(22)16-5-3-4-11-21-16/h3-9,11,13,17H,10,12H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine?
2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine has a molecular weight of 318.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3,3-difluoro-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]pyridine is sourced from PubChem (CID 178086565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).