2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile

C24H28FN3O2 — CID 90157862

IUPAC2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile
SMILESCOc1ccc(F)c(N2CCC(Oc3ccccc3N3CCCC3CC#N)CC2)c1
InChIInChI=1S/C24H28FN3O2/c1-29-20-8-9-21(25)23(17-20)27-15-11-19(12-16-27)30-24-7-3-2-6-22(24)28-14-4-5-18(28)10-13-26/h2-3,6-9,17-19H,4-5,10-12,14-16H2,1H3
InChIKeySNXPKCCVQQMOMA-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.76
Rot. Bonds6

About 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile

2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 90157862) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile
PubChem CID90157862
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile
SMILESCOc1ccc(F)c(N2CCC(Oc3ccccc3N3CCCC3CC#N)CC2)c1
InChIInChI=1S/C24H28FN3O2/c1-29-20-8-9-21(25)23(17-20)27-15-11-19(12-16-27)30-24-7-3-2-6-22(24)28-14-4-5-18(28)10-13-26/h2-3,6-9,17-19H,4-5,10-12,14-16H2,1H3
InChIKeySNXPKCCVQQMOMA-UHFFFAOYSA-N
XLogP4.76
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-yl]methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 90157978
2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoic acid
CID 174846832
3-fluoro-1-(2-fluoro-5-methoxyphenyl)-4-phenoxypiperidine
CID 141404874
(3S)-1-(2-fluoro-5-methoxyphenyl)pyrrolidin-3-ol
CID 129411689
2-[1-(2-tert-butylphenyl)piperidin-2-yl]acetonitrile
CID 117028200
ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
CID 118695790
1-(2-fluorophenyl)-4-methoxypiperidine
CID 15403847
2-[1-(2-methoxyphenyl)piperidin-2-yl]ethanamine
CID 82389615
1-[5-methoxy-2-(oxan-4-yloxy)phenyl]piperazine
CID 104707166
1-(2-fluorophenyl)-2-propylpyrrolidine
CID 67817363
2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile
CID 117028211

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile (CID 90157862) is 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile is COc1ccc(F)c(N2CCC(Oc3ccccc3N3CCCC3CC#N)CC2)c1.
What is the InChIKey of 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile?
The InChIKey is SNXPKCCVQQMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-29-20-8-9-21(25)23(17-20)27-15-11-19(12-16-27)30-24-7-3-2-6-22(24)28-14-4-5-18(28)10-13-26/h2-3,6-9,17-19H,4-5,10-12,14-16H2,1H3.
What are the key properties of 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile?
2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 409.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 90157862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).