[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol

C22H29FN4O — CID 171540220

IUPAC[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cccc(F)c2)C[C@H]1Nc1cc(N2CCCCC2)ccn1
InChIInChI=1S/C22H29FN4O/c23-18-5-4-6-19(13-18)27-12-8-17(16-28)21(15-27)25-22-14-20(7-9-24-22)26-10-2-1-3-11-26/h4-7,9,13-14,17,21,28H,1-3,8,10-12,15-16H2,(H,24,25)/t17-,21+/m0/s1
InChIKeyJTWJWBGIOQPKML-LAUBAEHRSA-N
MW384.50 g/mol
LogP3.51
Rot. Bonds5

About [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol

[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol (PubChem CID 171540220) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol
PubChem CID171540220
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol
SMILESOC[C@@H]1CCN(c2cccc(F)c2)C[C@H]1Nc1cc(N2CCCCC2)ccn1
InChIInChI=1S/C22H29FN4O/c23-18-5-4-6-19(13-18)27-12-8-17(16-28)21(15-27)25-22-14-20(7-9-24-22)26-10-2-1-3-11-26/h4-7,9,13-14,17,21,28H,1-3,8,10-12,15-16H2,(H,24,25)/t17-,21+/m0/s1
InChIKeyJTWJWBGIOQPKML-LAUBAEHRSA-N
XLogP3.51
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol with MolForge

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Related Compounds

Pyrazine-Pyridine Biheteroaryl 11
CID 5330359
4-[[2-(Butylamino)-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72793607
Pyrazine-Pyridine Biheteroaryl 32
CID 5330365
5-[[5-[(E)-4-hydroxybut-1-enyl]-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 59613434
[1-(2-Anilino-6-pyridin-2-ylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 91800579
[4-(4-Fluoroanilino)pyrimidin-5-yl]-piperidin-4-ylmethanol
CID 137652329
(2R)-2-[[3-fluoro-6-(5-methyl-6-morpholin-4-yl-3-pyridinyl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312395
3-[[3-[4-[(2,4-Difluorophenyl)methyl]piperazin-1-yl]-7-methylpyrido[3,4-b]pyrazin-2-yl]amino]cyclobutan-1-ol
CID 118320528
US9802918, Example 30
CID 124089632
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
CID 162368315
2-[4-(3,4-Difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinonitrile
CID 56894979
2-{1-(Cyclohexylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol
CID 56915142

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol?
The IUPAC name of [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol (CID 171540220) is [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol?
The canonical SMILES for [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol is OC[C@@H]1CCN(c2cccc(F)c2)C[C@H]1Nc1cc(N2CCCCC2)ccn1.
What is the InChIKey of [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol?
The InChIKey is JTWJWBGIOQPKML-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H29FN4O/c23-18-5-4-6-19(13-18)27-12-8-17(16-28)21(15-27)25-22-14-20(7-9-24-22)26-10-2-1-3-11-26/h4-7,9,13-14,17,21,28H,1-3,8,10-12,15-16H2,(H,24,25)/t17-,21+/m0/s1.
What are the key properties of [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol?
[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol has a molecular weight of 384.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol is sourced from PubChem (CID 171540220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).