[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone

C24H29FN2O2 — CID 110148840

IUPAC[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1CCc1ccncc1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C24H29FN2O2/c25-22-6-2-1-4-20(22)18-24(11-16-29-17-12-24)23(28)27-15-3-5-21(27)8-7-19-9-13-26-14-10-19/h1-2,4,6,9-10,13-14,21H,3,5,7-8,11-12,15-18H2
InChIKeyQEMQRPJOSFGOCF-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.18
Rot. Bonds6

About [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone (PubChem CID 110148840) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
PubChem CID110148840
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCCC1CCc1ccncc1)C1(Cc2ccccc2F)CCOCC1
InChIInChI=1S/C24H29FN2O2/c25-22-6-2-1-4-20(22)18-24(11-16-29-17-12-24)23(28)27-15-3-5-21(27)8-7-19-9-13-26-14-10-19/h1-2,4,6,9-10,13-14,21H,3,5,7-8,11-12,15-18H2
InChIKeyQEMQRPJOSFGOCF-UHFFFAOYSA-N
XLogP4.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-4-[2-(2-pyridin-4-ylethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110148888
[1-(4-methoxyphenyl)cyclopropyl]-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 124954939
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124986057
3-morpholin-4-yl-1-[(2R)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 125012369
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[(4S)-4-(quinolin-3-ylmethyl)azepan-1-yl]methanone
CID 129455337
2-(4-fluorophenoxy)-1-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]ethanone
CID 110103556
3-phenoxy-1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]propan-1-one
CID 124959275
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxamide
CID 132779594
1-[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42099274

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone (CID 110148840) is [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone is O=C(N1CCCC1CCc1ccncc1)C1(Cc2ccccc2F)CCOCC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QEMQRPJOSFGOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-22-6-2-1-4-20(22)18-24(11-16-29-17-12-24)23(28)27-15-3-5-21(27)8-7-19-9-13-26-14-10-19/h1-2,4,6,9-10,13-14,21H,3,5,7-8,11-12,15-18H2.
What are the key properties of [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone?
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 396.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]oxan-4-yl]-[2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110148840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).