[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C18H22F4N4O — CID 130313125

IUPAC[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCN1CCCC1)Cc1ccccc1F
InChIInChI=1S/C18H22F4N4O/c19-14-6-2-1-5-13(14)12-26(10-9-25-7-3-4-8-25)17(27)15-11-16(24-23-15)18(20,21)22/h1-2,5-6,11,17,27H,3-4,7-10,12H2,(H,23,24)
InChIKeyFHJYJVAZQQQNQU-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.16
Rot. Bonds7

About [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313125) has the molecular formula C18H22F4N4O and a molecular weight of 386.39 g/mol. Its IUPAC name is [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313125
Molecular FormulaC18H22F4N4O
Molecular Weight386.39 g/mol
Exact Mass386.17
IUPAC Name[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESOC(c1cc(C(F)(F)F)n[nH]1)N(CCN1CCCC1)Cc1ccccc1F
InChIInChI=1S/C18H22F4N4O/c19-14-6-2-1-5-13(14)12-26(10-9-25-7-3-4-8-25)17(27)15-11-16(24-23-15)18(20,21)22/h1-2,5-6,11,17,27H,3-4,7-10,12H2,(H,23,24)
InChIKeyFHJYJVAZQQQNQU-UHFFFAOYSA-N
XLogP3.16
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.16
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-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313125) is [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is OC(c1cc(C(F)(F)F)n[nH]1)N(CCN1CCCC1)Cc1ccccc1F.
What is the InChIKey of [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is FHJYJVAZQQQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O/c19-14-6-2-1-5-13(14)12-26(10-9-25-7-3-4-8-25)17(27)15-11-16(24-23-15)18(20,21)22/h1-2,5-6,11,17,27H,3-4,7-10,12H2,(H,23,24).
What are the key properties of [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 386.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).