(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

C19H27FN2O2 — CID 42589230

IUPAC(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2/c1-4-19(3,5-2)24-15-18(23)14-21-10-12-22(13-11-21)17-8-6-16(20)7-9-17/h1,6-9,18,23H,5,10-15H2,2-3H3/t18-,19-/m0/s1
InChIKeyIAFFRPSKIJMCEA-OALUTQOASA-N
MW334.44 g/mol
LogP2.13
Rot. Bonds7

About (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol

(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (PubChem CID 42589230) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
PubChem CID42589230
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H27FN2O2/c1-4-19(3,5-2)24-15-18(23)14-21-10-12-22(13-11-21)17-8-6-16(20)7-9-17/h1,6-9,18,23H,5,10-15H2,2-3H3/t18-,19-/m0/s1
InChIKeyIAFFRPSKIJMCEA-OALUTQOASA-N
XLogP2.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589226
(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 30726501
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-[4-(4-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 44785164
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549917
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
CID 42589276
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S)-1-phenylpropoxy]propan-2-ol
CID 7025229
(2S)-1-cyclopentyloxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 42588067

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol (CID 42589230) is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
The InChIKey is IAFFRPSKIJMCEA-OALUTQOASA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-4-19(3,5-2)24-15-18(23)14-21-10-12-22(13-11-21)17-8-6-16(20)7-9-17/h1,6-9,18,23H,5,10-15H2,2-3H3/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol?
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol has a molecular weight of 334.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol is sourced from PubChem (CID 42589230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).