[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C18H21F4N3O2 — CID 130313169

IUPAC[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccccc1F)CC1CCOCC1
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24)
InChIKeyOLHXHGHHIBNFIS-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.49
Rot. Bonds6

About [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313169) has the molecular formula C18H21F4N3O2 and a molecular weight of 387.38 g/mol. Its IUPAC name is [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313169
Molecular FormulaC18H21F4N3O2
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Name[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccccc1F)CC1CCOCC1
InChIInChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24)
InChIKeyOLHXHGHHIBNFIS-UHFFFAOYSA-N
XLogP3.49
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313169) is [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is OC(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccccc1F)CC1CCOCC1.
What is the InChIKey of [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is OLHXHGHHIBNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O2/c19-14-4-2-1-3-13(14)11-25(10-12-5-7-27-8-6-12)17(26)15-9-16(24-23-15)18(20,21)22/h1-4,9,12,17,26H,5-8,10-11H2,(H,23,24).
What are the key properties of [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 387.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)methyl-(oxan-4-ylmethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).