4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile

C24H30FN3O2S — CID 18953602

IUPAC4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2cccs2)CCC(N2CCN(CC(O)COc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H30FN3O2S/c25-19-3-5-22(6-4-19)30-17-21(29)16-27-11-13-28(14-12-27)20-7-9-24(18-26,10-8-20)23-2-1-15-31-23/h1-6,15,20-21,29H,7-14,16-17H2
InChIKeySXWOVLNGBLLYNN-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.65
Rot. Bonds7

About 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile

4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile (PubChem CID 18953602) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile
PubChem CID18953602
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC Name4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile
SMILESN#CC1(c2cccs2)CCC(N2CCN(CC(O)COc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H30FN3O2S/c25-19-3-5-22(6-4-19)30-17-21(29)16-27-11-13-28(14-12-27)20-7-9-24(18-26,10-8-20)23-2-1-15-31-23/h1-6,15,20-21,29H,7-14,16-17H2
InChIKeySXWOVLNGBLLYNN-UHFFFAOYSA-N
XLogP3.65
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
1-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111701834
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
1-[1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]imidazolidin-2-one
CID 94392487
1-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 118131567
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile (CID 18953602) is 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile is N#CC1(c2cccs2)CCC(N2CCN(CC(O)COc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile?
The InChIKey is SXWOVLNGBLLYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c25-19-3-5-22(6-4-19)30-17-21(29)16-27-11-13-28(14-12-27)20-7-9-24(18-26,10-8-20)23-2-1-15-31-23/h1-6,15,20-21,29H,7-14,16-17H2.
What are the key properties of 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile?
4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile has a molecular weight of 443.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-thiophen-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18953602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).