[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C20H28F4N4O — CID 138552892

IUPAC[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCC(C)N(CCN(Cc1ccccc1F)C(O)c1cc(C(F)(F)F)n[nH]1)C(C)C
InChIInChI=1S/C20H28F4N4O/c1-13(2)28(14(3)4)10-9-27(12-15-7-5-6-8-16(15)21)19(29)17-11-18(26-25-17)20(22,23)24/h5-8,11,13-14,19,29H,9-10,12H2,1-4H3,(H,25,26)
InChIKeyXYDUIHGZRNRFAP-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.18
Rot. Bonds9

About [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 138552892) has the molecular formula C20H28F4N4O and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID138552892
Molecular FormulaC20H28F4N4O
Molecular Weight416.46 g/mol
Exact Mass416.22
IUPAC Name[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCC(C)N(CCN(Cc1ccccc1F)C(O)c1cc(C(F)(F)F)n[nH]1)C(C)C
InChIInChI=1S/C20H28F4N4O/c1-13(2)28(14(3)4)10-9-27(12-15-7-5-6-8-16(15)21)19(29)17-11-18(26-25-17)20(22,23)24/h5-8,11,13-14,19,29H,9-10,12H2,1-4H3,(H,25,26)
InChIKeyXYDUIHGZRNRFAP-UHFFFAOYSA-N
XLogP4.18
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.18
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-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 138552892) is [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is CC(C)N(CCN(Cc1ccccc1F)C(O)c1cc(C(F)(F)F)n[nH]1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is XYDUIHGZRNRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N4O/c1-13(2)28(14(3)4)10-9-27(12-15-7-5-6-8-16(15)21)19(29)17-11-18(26-25-17)20(22,23)24/h5-8,11,13-14,19,29H,9-10,12H2,1-4H3,(H,25,26).
What are the key properties of [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 416.46 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 138552892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).