[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C22H35FN4O — CID 72907482

IUPAC[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(C3CCN(c4ccc(F)cc4)CC3)C[C@@H]2CO)CC1
InChIInChI=1S/C22H35FN4O/c1-24-10-12-25(13-11-24)14-18-15-27(16-19(18)17-28)22-6-8-26(9-7-22)21-4-2-20(23)3-5-21/h2-5,18-19,22,28H,6-17H2,1H3/t18-,19-/m1/s1
InChIKeyFYKMIKTXYZVXDZ-RTBURBONSA-N
MW390.55 g/mol
LogP1.58
Rot. Bonds5

About [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72907482) has the molecular formula C22H35FN4O and a molecular weight of 390.55 g/mol. Its IUPAC name is [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72907482
Molecular FormulaC22H35FN4O
Molecular Weight390.55 g/mol
Exact Mass390.28
IUPAC Name[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCN1CCN(C[C@@H]2CN(C3CCN(c4ccc(F)cc4)CC3)C[C@@H]2CO)CC1
InChIInChI=1S/C22H35FN4O/c1-24-10-12-25(13-11-24)14-18-15-27(16-19(18)17-28)22-6-8-26(9-7-22)21-4-2-20(23)3-5-21/h2-5,18-19,22,28H,6-17H2,1H3/t18-,19-/m1/s1
InChIKeyFYKMIKTXYZVXDZ-RTBURBONSA-N
XLogP1.58
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclohexan-1-ol
CID 62610058
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[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70708947
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-ol
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2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
[4-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]piperidin-1-yl]-phenylmethanone
CID 133122837
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
2-[4-[1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 56854779
1-ethyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazine
CID 23383617
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]oxolan-3-amine
CID 66236106
(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72907482) is [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CN1CCN(C[C@@H]2CN(C3CCN(c4ccc(F)cc4)CC3)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is FYKMIKTXYZVXDZ-RTBURBONSA-N. The full InChI is InChI=1S/C22H35FN4O/c1-24-10-12-25(13-11-24)14-18-15-27(16-19(18)17-28)22-6-8-26(9-7-22)21-4-2-20(23)3-5-21/h2-5,18-19,22,28H,6-17H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 390.55 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72907482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).