1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol

C26H31F2N3O2 — CID 42845309

IUPAC1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C26H31F2N3O2/c1-5-6-9-23(32)16-30(18(2)3)17-25-19(4)29-31(22-13-11-20(27)12-14-22)26(25)33-24-10-7-8-21(28)15-24/h5,7-8,10-15,18,23,32H,1,6,9,16-17H2,2-4H3
InChIKeyAYSKKOHZBXAIKG-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.79
Rot. Bonds11

About 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol

1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol (PubChem CID 42845309) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
PubChem CID42845309
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC Name1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C26H31F2N3O2/c1-5-6-9-23(32)16-30(18(2)3)17-25-19(4)29-31(22-13-11-20(27)12-14-22)26(25)33-24-10-7-8-21(28)15-24/h5,7-8,10-15,18,23,32H,1,6,9,16-17H2,2-4H3
InChIKeyAYSKKOHZBXAIKG-UHFFFAOYSA-N
XLogP5.79
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994
1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46025468
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93230624
(2S)-1-butoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93231003
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-methoxypropan-2-ol
CID 46031893
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230729
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
(2S)-1-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93231101
(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230706
(2S)-1-ethoxy-3-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93231020
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol?
The IUPAC name of 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol (CID 42845309) is 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol.
What is the SMILES notation for 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol?
The canonical SMILES for 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C.
What is the InChIKey of 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol?
The InChIKey is AYSKKOHZBXAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-5-6-9-23(32)16-30(18(2)3)17-25-19(4)29-31(22-13-11-20(27)12-14-22)26(25)33-24-10-7-8-21(28)15-24/h5,7-8,10-15,18,23,32H,1,6,9,16-17H2,2-4H3.
What are the key properties of 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol?
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol has a molecular weight of 455.55 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol is sourced from PubChem (CID 42845309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).