2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

C25H31FN2O2 — CID 99983823

IUPAC2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O2/c26-22-10-8-20(9-11-22)17-25(29)27-15-12-23(13-16-27)28-14-4-7-24(28)19-30-18-21-5-2-1-3-6-21/h1-3,5-6,8-11,23-24H,4,7,12-19H2/t24-/m1/s1
InChIKeyMGZAKPRBUNCLOH-XMMPIXPASA-N
MW410.53 g/mol
LogP4.04
Rot. Bonds7

About 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 99983823) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID99983823
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C25H31FN2O2/c26-22-10-8-20(9-11-22)17-25(29)27-15-12-23(13-16-27)28-14-4-7-24(28)19-30-18-21-5-2-1-3-6-21/h1-3,5-6,8-11,23-24H,4,7,12-19H2/t24-/m1/s1
InChIKeyMGZAKPRBUNCLOH-XMMPIXPASA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 99983823) is 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCC(N2CCC[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is MGZAKPRBUNCLOH-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31FN2O2/c26-22-10-8-20(9-11-22)17-25(29)27-15-12-23(13-16-27)28-14-4-7-24(28)19-30-18-21-5-2-1-3-6-21/h1-3,5-6,8-11,23-24H,4,7,12-19H2/t24-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 410.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99983823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).