(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol

C28H38FN3O3 — CID 93222881

IUPAC(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
SMILESCCCC[C@@H](O)CN(CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F
InChIInChI=1S/C28H38FN3O3/c1-5-6-14-23(33)19-31(17-18-34-4)20-24-27(21(2)3)30-32(22-12-8-7-9-13-22)28(24)35-26-16-11-10-15-25(26)29/h7-13,15-16,21,23,33H,5-6,14,17-20H2,1-4H3/t23-/m1/s1
InChIKeyDSLYHZWHVIHHDS-HSZRJFAPSA-N
MW483.63 g/mol
LogP5.93
Rot. Bonds14

About (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol

(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol (PubChem CID 93222881) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
PubChem CID93222881
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
SMILESCCCC[C@@H](O)CN(CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F
InChIInChI=1S/C28H38FN3O3/c1-5-6-14-23(33)19-31(17-18-34-4)20-24-27(21(2)3)30-32(22-12-8-7-9-13-22)28(24)35-26-16-11-10-15-25(26)29/h7-13,15-16,21,23,33H,5-6,14,17-20H2,1-4H3/t23-/m1/s1
InChIKeyDSLYHZWHVIHHDS-HSZRJFAPSA-N
XLogP5.93
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026572
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028267
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028273
(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93219888
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
CID 46028287
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93224515
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 46025784
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217625
1-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46025652

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The IUPAC name of (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol (CID 93222881) is (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The canonical SMILES for (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol is CCCC[C@@H](O)CN(CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F.
What is the InChIKey of (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The InChIKey is DSLYHZWHVIHHDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-5-6-14-23(33)19-31(17-18-34-4)20-24-27(21(2)3)30-32(22-12-8-7-9-13-22)28(24)35-26-16-11-10-15-25(26)29/h7-13,15-16,21,23,33H,5-6,14,17-20H2,1-4H3/t23-/m1/s1.
What are the key properties of (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol has a molecular weight of 483.63 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol is sourced from PubChem (CID 93222881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).